N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 329738
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)c1nnn(c1)CCC1CCCCN1)C
• InChI: InChI=1S/C16H25N7O/c1-12-13(10-22(2)20-12)9-18-16(24)15-11-23(21-19-15)8-6-14-5-3-4-7-17-14/h10-11,14,17H,3-9H2,1-2H3,(H,18,24)
• InChIKey: MSVLAZUNWQHASS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.627821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8639097
• LogD (pH = 7.4): -2.4461684
• Log P: 0.18530226
• 摩尔折射率: 114.431 cm^3
• 极化性: 34.50909 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: -0.28
• LOG S: -2.69
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6