3-cyclohexyl-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 739788
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(C(=O)N(Cc2cscc2)CCOC)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COCCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1cscc1
• InChI: InChI=1S/C18H25N3O2S/c1-23-9-8-21(12-14-7-10-24-13-14)18(22)16-11-19-20-17(16)15-5-3-2-4-6-15/h7,10-11,13,15H,2-6,8-9,12H2,1H3,(H,19,20)
• InChIKey: IHIFFZZZIGGTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(2-methoxyethyl)-N-(3-thienylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.161342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2781236
• LogD (pH = 7.4): 3.2781582
• Log P: 3.2782342
• 摩尔折射率: 97.1728 cm^3
• 极化性: 36.53623 Å^3
• 极化表面积: 58.22 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: 2.95
• LOG S: -4.25
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7