1-cyclopropyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 724737
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CC(C(=O)N(CCn2nc(cc2C)C)C)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C16H24N4O2/c1-11-8-12(2)20(17-11)7-6-18(3)16(22)13-9-15(21)19(10-13)14-4-5-14/h8,13-14H,4-7,9-10H2,1-3H3
• InChIKey: NPBMBLANXMNGLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3137737
• LogD (pH = 7.4): -0.3108324
• Log P: -0.31079477
• 摩尔折射率: 94.8009 cm^3
• 极化性: 31.905106 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.02
• LOG S: -2.75
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5