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

• ChemBase编号: 392761
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)C1CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H19ClN4O2/c1-3-21-9-10(7-14(21)22)16(23)18-8-12-15-11(17)5-4-6-13(15)20(2)19-12/h4-6,10H,3,7-9H2,1-2H3,(H,18,23)
• InChIKey: KOJGDCHXQFSFLA-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-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-ethyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.386851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6529848
• LogD (pH = 7.4): 0.65298736
• Log P: 0.6529878
• 摩尔折射率: 98.8343 cm^3
• 极化性: 34.713943 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: 0.8
• LOG S: -2.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4