3-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 333214
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: n1(ncc(c1)CCNC(=O)C1CC(=O)CC1)c1ccccc1
• Canonical SMILES: O=C1CCC(C1)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H19N3O2/c21-16-7-6-14(10-16)17(22)18-9-8-13-11-19-20(12-13)15-4-2-1-3-5-15/h1-5,11-12,14H,6-10H2,(H,18,22)
• InChIKey: IXEMUBGVSUNTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: 3-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]cyclopentane-1-carboxamide
• 别名: 3-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.554989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7820165
• LogD (pH = 7.4): 1.7820559
• Log P: 1.7820565
• 摩尔折射率: 84.3345 cm^3
• 极化性: 32.686 Å^3
• 极化表面积: 63.99 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: 1
• Log P: 0.87
• LOG S: -4.03
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5