1-(2-cyclohexylethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 428024
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C19H30N6O/c1-14-11-16(3)25(22-14)12-15(2)20-19(26)18-13-24(23-21-18)10-9-17-7-5-4-6-8-17/h11,13,15,17H,4-10,12H2,1-3H3,(H,20,26)
• InChIKey: YLSOUSYSSCHHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.825793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9354198
• LogD (pH = 7.4): 2.9383304
• Log P: 2.9383824
• 摩尔折射率: 124.4969 cm^3
• 极化性: 38.491898 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.91
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7