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

• ChemBase编号: 320611
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCC(c1c(ccs1)C)N(C)C
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C19H28N4OS/c1-13-9-10-25-18(13)16(23(2)3)12-20-19(24)15-11-21-22-17(15)14-7-5-4-6-8-14/h9-11,14,16H,4-8,12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: LPHBHLWZHPXVOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.3316965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.130202
• LogD (pH = 7.4): 2.903119
• Log P: 3.8258061
• 摩尔折射率: 103.7472 cm^3
• 极化性: 39.113194 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: 3.93
• LOG S: -5.18
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6