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

• ChemBase编号: 560795
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H25N7O/c1-25(13-16-5-7-18(8-6-16)27-11-3-10-22-27)20(28)19-15-26(24-23-19)14-17-4-2-9-21-12-17/h3,5-8,10-11,15,17,21H,2,4,9,12-14H2,1H3
• InChIKey: UJEIUICBLVILGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5708139
• LogD (pH = 7.4): -1.0999517
• Log P: 1.6602801
• 摩尔折射率: 119.6681 cm^3
• 极化性: 41.220287 Å^3
• 极化表面积: 80.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.71
• 极化表面积: 80.87 Å^2