N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-cyclohexyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 740179
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCC(c1c(Cl)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1Cl)CNC(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C20H27ClN4O/c1-25(2)18(15-10-6-7-11-17(15)21)13-22-20(26)16-12-23-24-19(16)14-8-4-3-5-9-14/h6-7,10-12,14,18H,3-5,8-9,13H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: SYETXSFZTIKMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-cyclohexyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-cyclohexyl-1H-pyrazole-4-carboxamide
• 别名: N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-cyclohexyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.331472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5186775
• LogD (pH = 7.4): 3.8647888
• Log P: 4.003548
• 摩尔折射率: 106.6209 cm^3
• 极化性: 40.56701 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.38
• LOG S: -5.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6