N-cyclopentyl-N'-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}ethanediamide

• ChemBase编号: 772124
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(c2c(CNC(=O)C(=O)NC3CCCC3)cccn2)cncc1
• Canonical SMILES: O=C(C(=O)NCc1cccnc1n1cncc1)NC1CCCC1
• InChI: InChI=1S/C16H19N5O2/c22-15(16(23)20-13-5-1-2-6-13)19-10-12-4-3-7-18-14(12)21-9-8-17-11-21/h3-4,7-9,11,13H,1-2,5-6,10H2,(H,19,22)(H,20,23)
• InChIKey: AOHJFLGURFNDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}ethanediamide
• IUPAC传统名: N-cyclopentyl-N'-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}ethanediamide
• 别名: N-cyclopentyl-N'-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 12.185012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3378209
• LogD (pH = 7.4): 0.76496273
• Log P: 0.78883994
• 摩尔折射率: 95.0072 cm^3
• 极化性: 32.292995 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.01
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5