N-[(1-ethyl-1H-indazol-3-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 401524
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1n(c2c(c1CNC(=O)C1CN(C(=O)C1)Cc1ncccc1)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)C1CN(C(=O)C1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-2-26-19-9-4-3-8-17(19)18(24-26)12-23-21(28)15-11-20(27)25(13-15)14-16-7-5-6-10-22-16/h3-10,15H,2,11-14H2,1H3,(H,23,28)
• InChIKey: WIIIMPLYJQQYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.931513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6195254
• LogD (pH = 7.4): 0.636988
• Log P: 0.6372157
• 摩尔折射率: 115.963 cm^3
• 极化性: 41.509857 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.03
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6