1-cyclopropyl-N-ethyl-5-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 594651
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)CC(C(=O)N(CCn2nccc2)CC)C1)C1CC1
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)C1CC1)CCn1cccn1
• InChI: InChI=1S/C15H22N4O2/c1-2-17(8-9-18-7-3-6-16-18)15(21)12-10-14(20)19(11-12)13-4-5-13/h3,6-7,12-13H,2,4-5,8-11H2,1H3
• InChIKey: INZPHNCBNRWFCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2850511
• LogD (pH = 7.4): -0.28491998
• Log P: -0.2849183
• 摩尔折射率: 89.8083 cm^3
• 极化性: 30.225264 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.31
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6