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

• ChemBase ID: 747975
• Molecular Formular: C21H28N8O
• Molecular Mass: 408.50002
• Monoisotopic Mass: 408.23860756
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1cn(nc1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(Cc1cnn(c1)C)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N8O/c1-26(13-17-12-22-27(2)14-17)21(30)8-5-10-29-20(23-24-25-29)16-28-11-9-18-6-3-4-7-19(18)15-28/h3-4,6-7,12,14H,5,8-11,13,15-16H2,1-2H3
• InChIKey: SVSCZGOFJCGRHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.52620703
• LogD (pH = 7.4): 0.79814535
• Log P: 0.9280365
• Molar Refractivity: 139.9971 cm^3
• Polarizability: 43.49847 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.96
• LOG S: -2.67
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 8