1-[(4-chlorophenyl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 831419
• 分子式: C19H19ClN6O
• 平均质量: 382.84676
• 单一同位素质量: 382.13088694
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3ccc(Cl)cc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(cc1)Cl)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H19ClN6O/c20-15-8-6-14(7-9-15)12-25-10-2-5-18(25)19(27)22-16-3-1-4-17(11-16)26-13-21-23-24-26/h1,3-4,6-9,11,13,18H,2,5,10,12H2,(H,22,27)
• InChIKey: BICFRFGJITZGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.142633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6688979
• LogD (pH = 7.4): 2.9659164
• Log P: 3.0861506
• 摩尔折射率: 107.9886 cm^3
• 极化性: 40.16171 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.05
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5