N-[2-(cyclohexylsulfanyl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 532939
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCSC1CCCCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCSC1CCCCC1
• InChI: InChI=1S/C19H25N3O2S/c1-24-15-7-5-6-14(12-15)18-17(13-21-22-18)19(23)20-10-11-25-16-8-3-2-4-9-16/h5-7,12-13,16H,2-4,8-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: GSWIGHWEBCXGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[2-(cyclohexylthio)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.757692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6111865
• LogD (pH = 7.4): 3.6093464
• Log P: 3.6112344
• 摩尔折射率: 103.1864 cm^3
• 极化性: 40.511284 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 3.67
• LOG S: -4.96
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7