N-(1-carbamoylcyclopentyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 368967
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)NC2(C(=O)N)CCCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C17H20N4O3/c1-24-12-6-4-5-11(9-12)14-13(10-19-21-14)15(22)20-17(16(18)23)7-2-3-8-17/h4-6,9-10H,2-3,7-8H2,1H3,(H2,18,23)(H,19,21)(H,20,22)
• InChIKey: ZWPCRPQVYVOGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.673999
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4809877
• LogD (pH = 7.4): 1.4787524
• Log P: 1.4810404
• 摩尔折射率: 89.3077 cm^3
• 极化性: 34.976246 Å^3
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.95
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 5