N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 852572
• 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([nH]nc1C)C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H25N7O/c1-11-14(12(2)20-19-11)9-18-16(24)15-10-23(22-21-15)8-6-13-5-3-4-7-17-13/h10,13,17H,3-9H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: RFAABMYTBKJMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(3,5-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: 13.04391
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7901888
• LogD (pH = 7.4): -2.3716738
• Log P: 0.44567484
• 摩尔折射率: 104.3647 cm^3
• 极化性: 34.510986 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 0.33
• LOG S: -3.21
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6