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

• ChemBase编号: 713307
• 分子式: C15H21ClN4O2
• 平均质量: 324.80584
• 单一同位素质量: 324.13530361
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C1CN(C(=O)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H21ClN4O2/c1-9-14(16)10(2)20(18-9)6-5-17-15(22)11-7-13(21)19(8-11)12-3-4-12/h11-12H,3-8H2,1-2H3,(H,17,22)
• InChIKey: LYMPNAXQJIYBRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06904046
• LogD (pH = 7.4): 0.06956709
• Log P: 0.06957383
• 摩尔折射率: 94.709 cm^3
• 极化性: 32.020992 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: 0.67
• LOG S: -2.14
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5