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

• ChemBase编号: 723353
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)NCCN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1nnnc1C)NCCN1CCCC1
• InChI: InChI=1S/C16H22N6O/c1-13-18-19-20-22(13)12-14-4-6-15(7-5-14)16(23)17-8-11-21-9-2-3-10-21/h4-7H,2-3,8-12H2,1H3,(H,17,23)
• InChIKey: ZIBPFDCKMVHTGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.013345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0781548
• LogD (pH = 7.4): -0.311452
• Log P: 0.6990079
• 摩尔折射率: 102.1231 cm^3
• 极化性: 33.200615 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.68
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6