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

• ChemBase编号: 844108
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1n(c2c(c1CNC(=O)C1CN(C(=O)C1)C1CCCC1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H26N4O2/c1-2-24-18-10-6-5-9-16(18)17(22-24)12-21-20(26)14-11-19(25)23(13-14)15-7-3-4-8-15/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,21,26)
• InChIKey: MMRJRJALRFCVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(1-ethylindazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(1-ethyl-1H-indazol-3-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.243499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4036407
• LogD (pH = 7.4): 1.4036448
• Log P: 1.4036449
• 摩尔折射率: 110.4427 cm^3
• 极化性: 39.454052 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: 1.7
• LOG S: -3.24
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5