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

• ChemBase编号: 442208
• 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)cc(cc2)C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C20H26N4O2/c1-13-7-8-18-16(9-13)17(22-23(18)2)11-21-20(26)14-10-19(25)24(12-14)15-5-3-4-6-15/h7-9,14-15H,3-6,10-12H2,1-2H3,(H,21,26)
• InChIKey: ZVUOWXROWBFVIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.253606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5602517
• LogD (pH = 7.4): 1.5602583
• Log P: 1.5602584
• 摩尔折射率: 110.7353 cm^3
• 极化性: 39.37527 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: 1.63
• LOG S: -3.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4