N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 680408
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)C1CN(C(=O)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H19ClN4O2/c1-21-14-4-2-3-12(18)16(14)13(20-21)8-19-17(24)10-7-15(23)22(9-10)11-5-6-11/h2-4,10-11H,5-9H2,1H3,(H,19,24)
• InChIKey: BYZJHOHBJSGWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-cyclopropyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-cyclopropyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.3606825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76174134
• LogD (pH = 7.4): 0.7617439
• Log P: 0.7617444
• 摩尔折射率: 101.2969 cm^3
• 极化性: 35.829285 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.27
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4