N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 625273
• Molecular Formular: C23H30N8O
• Molecular Mass: 434.5373
• Monoisotopic Mass: 434.25425762
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1n[nH]c(c1)C1CC1)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H30N8O/c1-29(15-20-13-21(25-24-20)18-8-9-18)23(32)7-4-11-31-22(26-27-28-31)16-30-12-10-17-5-2-3-6-19(17)14-30/h2-3,5-6,13,18H,4,7-12,14-16H2,1H3,(H,24,25)
• InChIKey: DLXRGTAMGIUEEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methylbutanamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068045
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.054878596
• LogD (pH = 7.4): 1.3792711
• Log P: 1.5091629
• Molar Refractivity: 136.602 cm^3
• Polarizability: 46.45287 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.66
• LOG S: -4.37
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 9