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

• ChemBase编号: 531248
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)C1CN(C(=O)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C18H23ClN4O2/c1-18(2,3)23-10-11(8-15(23)24)17(25)20-9-13-16-12(19)6-5-7-14(16)22(4)21-13/h5-7,11H,8-10H2,1-4H3,(H,20,25)
• InChIKey: CVGGGYKGAXDNSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.515063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3501364
• LogD (pH = 7.4): 1.3501391
• Log P: 1.3501395
• 摩尔折射率: 107.8913 cm^3
• 极化性: 38.38861 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: 1.5
• LOG S: -3.13
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4