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

• ChemBase编号: 495280
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(n(nc1C)CC)C)C1CC1
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CN(C(=O)C1)C1CC1)C
• InChI: InChI=1S/C17H26N4O2/c1-4-21-12(3)15(11(2)19-21)7-8-18-17(23)13-9-16(22)20(10-13)14-5-6-14/h13-14H,4-10H2,1-3H3,(H,18,23)
• InChIKey: MFVZJBVMACGPMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.031414866
• LogD (pH = 7.4): 0.03372107
• Log P: 0.033750556
• 摩尔折射率: 99.9314 cm^3
• 极化性: 33.660194 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.11
• LOG S: -2.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6