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

• ChemBase编号: 355413
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(CC2CN(c3ccccc3)CC2)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1[nH]nnn1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-25(13-15-11-12-26(14-15)16-7-3-2-4-8-16)20(27)18-10-6-5-9-17(18)19-21-23-24-22-19/h2-10,15H,11-14H2,1H3,(H,21,22,23,24)
• InChIKey: BPAQSZCQWVECLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.8

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.0908775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2520127
• LogD (pH = 7.4): 0.92496586
• Log P: 1.3969558
• 摩尔折射率: 118.3598 cm^3
• 极化性: 39.55581 Å^3
• 极化表面积: 78.01 Å^2