1-(2-cyclohexylethyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 454059
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C18H25N5O/c1-14-6-5-9-16(20-14)12-19-18(24)17-13-23(22-21-17)11-10-15-7-3-2-4-8-15/h5-6,9,13,15H,2-4,7-8,10-12H2,1H3,(H,19,24)
• InChIKey: WLSAGRKKGCZDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[(6-methylpyridin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[(6-methyl-2-pyridinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.586191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5945938
• LogD (pH = 7.4): 2.6797085
• Log P: 2.6809378
• 摩尔折射率: 103.8695 cm^3
• 极化性: 35.331707 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.87
• LOG S: -5.55
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6