N-cyclopentyl-N'-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}butanediamide

• ChemBase编号: 655308
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(ncnc1)c1c(CNC(=O)CCC(=O)NC2CCCC2)cccc1
• Canonical SMILES: O=C(NCc1ccccc1n1cncn1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H23N5O2/c24-17(9-10-18(25)22-15-6-2-3-7-15)20-11-14-5-1-4-8-16(14)23-13-19-12-21-23/h1,4-5,8,12-13,15H,2-3,6-7,9-11H2,(H,20,24)(H,22,25)
• InChIKey: XBHGTXVSSHVXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}butanediamide
• IUPAC传统名: N-cyclopentyl-N'-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}succinamide
• 别名: N-cyclopentyl-N'-[2-(1H-1,2,4-triazol-1-yl)benzyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.12208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9133605
• LogD (pH = 7.4): 0.91345656
• Log P: 0.9134578
• 摩尔折射率: 95.5364 cm^3
• 极化性: 36.62762 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.97
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7