1-[2-(piperidin-2-yl)ethyl]-N-(pyrimidin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 347845
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1ncncc1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1ccncn1
• InChI: InChI=1S/C15H21N7O/c23-15(18-9-13-4-7-16-11-19-13)14-10-22(21-20-14)8-5-12-3-1-2-6-17-12/h4,7,10-12,17H,1-3,5-6,8-9H2,(H,18,23)
• InChIKey: ICVRSPGKRBEFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-2-yl)ethyl]-N-(pyrimidin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperidin-2-yl)ethyl]-N-(pyrimidin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-piperidin-2-ylethyl)-N-(pyrimidin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.575101
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2644866
• LogD (pH = 7.4): -2.8472273
• Log P: -0.22592463
• 摩尔折射率: 97.0782 cm^3
• 极化性: 32.393955 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: -1.24
• LOG S: -1.75
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6