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

• ChemBase ID: 491942
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(n(nnn1)CCCC(=O)NCC1CC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NCC1CC1)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N6O/c26-19(20-12-15-7-8-15)6-3-10-25-18(21-22-23-25)14-24-11-9-16-4-1-2-5-17(16)13-24/h1-2,4-5,15H,3,6-14H2,(H,20,26)
• InChIKey: IOTGLWXYQMAGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3928585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.121558696
• LogD (pH = 7.4): 1.2027143
• Log P: 1.3326045
• Molar Refractivity: 113.5264 cm^3
• Polarizability: 38.284897 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.73
• LOG S: -3.11
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8