3-cyclohexyl-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 856897
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCO)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OCCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C18H25N3O2S/c1-13-7-8-15(24-13)12-21(9-10-22)18(23)16-11-19-20-17(16)14-5-3-2-4-6-14/h7-8,11,14,22H,2-6,9-10,12H2,1H3,(H,19,20)
• InChIKey: QTRSLYUHVTXDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(2-hydroxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.157202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4132974
• LogD (pH = 7.4): 3.413331
• Log P: 3.4134078
• 摩尔折射率: 97.262 cm^3
• 极化性: 36.389645 Å^3
• 极化表面积: 69.22 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: 2.9
• LOG S: -4.21
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6