N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 356669
• 分子式: C13H17ClN4O2
• 平均质量: 296.75268
• 单一同位素质量: 296.10400348
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1ncc(c1)Cl)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C13H17ClN4O2/c14-10-6-16-17(8-10)4-3-15-13(20)9-5-12(19)18(7-9)11-1-2-11/h6,8-9,11H,1-5,7H2,(H,15,20)
• InChIKey: AOOYWDHZUGBFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4-chloropyrazol-1-yl)ethyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.49285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26137224
• LogD (pH = 7.4): -0.26135787
• Log P: -0.26135767
• 摩尔折射率: 84.9678 cm^3
• 极化性: 28.518263 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.46
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5