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

• ChemBase编号: 691757
• 分子式: C17H21N9O
• 平均质量: 367.40834
• 单一同位素质量: 367.18690634
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C17H21N9O/c27-17(15-10-25(24-23-15)9-13-3-1-5-18-7-13)21-8-14-4-2-6-20-16(14)26-12-19-11-22-26/h2,4,6,10-13,18H,1,3,5,7-9H2,(H,21,27)
• InChIKey: YXENELCOLNXMPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.637763
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.10421
• LogD (pH = 7.4): -2.632138
• Log P: -0.038388018
• 摩尔折射率: 112.1021 cm^3
• 极化性: 36.99226 Å^3
• 极化表面积: 115.44 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: 7
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.41
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 6