N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 502719
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c(nnn1)CNC(=O)c1c(C2CNCC2)cccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C19H20N6O/c26-19(17-9-5-4-8-16(17)14-10-11-20-12-14)21-13-18-22-23-24-25(18)15-6-2-1-3-7-15/h1-9,14,20H,10-13H2,(H,21,26)
• InChIKey: PIIZFSGGASDKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-2-(pyrrolidin-3-yl)benzamide
• 别名: N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.877285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6136125
• LogD (pH = 7.4): -1.2495859
• Log P: 1.6210761
• 摩尔折射率: 101.6506 cm^3
• 极化性: 38.008324 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.13
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5