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

• ChemBase ID: 842842
• Molecular Formular: C24H29N7O
• Molecular Mass: 431.53336
• Monoisotopic Mass: 431.24335858
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C24H29N7O/c32-24(25-22-11-13-29(16-22)14-19-6-2-1-3-7-19)18-31-23(26-27-28-31)17-30-12-10-20-8-4-5-9-21(20)15-30/h1-9,22H,10-18H2,(H,25,32)
• InChIKey: GNFHJSVLZFTRKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.032604
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.274597
• LogD (pH = 7.4): 0.8547991
• Log P: 1.7176728
• Molar Refractivity: 137.3283 cm^3
• Polarizability: 47.556393 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.77
• LOG S: -2.92
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 7