N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 700636
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C19H23N7O/c27-19(17-13-26(24-23-17)12-15-4-3-7-20-10-15)22-11-16-5-1-2-6-18(16)25-9-8-21-14-25/h1-2,5-6,8-9,13-15,20H,3-4,7,10-12H2,(H,22,27)
• InChIKey: PZOPKUSVRFVILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.714646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5918634
• LogD (pH = 7.4): -1.6776361
• Log P: 0.96098614
• 摩尔折射率: 124.3581 cm^3
• 极化性: 39.390114 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 0.66
• LOG S: -2.42
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6