N-cyclohexyl-N-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 858108
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N(C2CCCCC2)CCO)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: OCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)OC)C1CCCCC1
• InChI: InChI=1S/C19H25N3O3/c1-25-16-9-7-14(8-10-16)17-13-18(21-20-17)19(24)22(11-12-23)15-5-3-2-4-6-15/h7-10,13,15,23H,2-6,11-12H2,1H3,(H,20,21)
• InChIKey: BTJUBOKZVFCCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(2-hydroxyethyl)-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclohexyl-N-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.425009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4799244
• LogD (pH = 7.4): 2.4760156
• Log P: 2.4799962
• 摩尔折射率: 97.0286 cm^3
• 极化性: 38.060196 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.98
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6