N-(1-carbamoylcyclohexyl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 502076
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC1(C(=O)N)CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)NC1(CCCCC1)C(=O)N
• InChI: InChI=1S/C17H20N4O3/c18-16(24)17(8-2-1-3-9-17)19-15(23)14-10-13(20-21-14)11-4-6-12(22)7-5-11/h4-7,10,22H,1-3,8-9H2,(H2,18,24)(H,19,23)(H,20,21)
• InChIKey: XWEYIVCRFVDUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclohexyl)-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclohexyl)-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclohexyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.142225
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.6995965
• LogD (pH = 7.4): 1.6920156
• Log P: 1.6997161
• 摩尔折射率: 89.3039 cm^3
• 极化性: 34.902134 Å^3
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.21
• LOG S: -2.15
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 4