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

• ChemBase编号: 554885
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(C(=O)N(Cc2ccccc2)CCN(C)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(CCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H30N4O/c1-24(2)13-14-25(16-17-9-5-3-6-10-17)21(26)19-15-22-23-20(19)18-11-7-4-8-12-18/h3,5-6,9-10,15,18H,4,7-8,11-14,16H2,1-2H3,(H,22,23)
• InChIKey: XTOXGOWCIWUKSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.1677265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70942706
• LogD (pH = 7.4): 2.4649248
• Log P: 3.5634122
• 摩尔折射率: 107.0426 cm^3
• 极化性: 40.544586 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.86
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7