N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 339658
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(n(nnn1)CCCC)NC(=O)N1C(Cc2cnccc2)CCC1
• Canonical SMILES: CCCCn1nnnc1NC(=O)N1CCCC1Cc1cccnc1
• InChI: InChI=1S/C16H23N7O/c1-2-3-10-23-15(19-20-21-23)18-16(24)22-9-5-7-14(22)11-13-6-4-8-17-12-13/h4,6,8,12,14H,2-3,5,7,9-11H2,1H3,(H,18,19,21,24)
• InChIKey: MTSXKVPICUQUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(1-butyl-1,2,3,4-tetrazol-5-yl)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• 别名: N-(1-butyl-1H-tetrazol-5-yl)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.747433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8826467
• LogD (pH = 7.4): 1.9539846
• Log P: 1.9734042
• 摩尔折射率: 104.6365 cm^3
• 极化性: 34.068233 Å^3
• 极化表面积: 88.83 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: 1.98
• LOG S: -2.0
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6