N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 401619
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nn(c2c1cccc2)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C20H21N5O3/c1-4-25-11-15-14(20(25)27)9-12(19(22-15)28-3)10-21-18(26)17-13-7-5-6-8-16(13)24(2)23-17/h5-9H,4,10-11H2,1-3H3,(H,21,26)
• InChIKey: IOLFTLFVQIREEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methylindazole-3-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.880952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3112348
• LogD (pH = 7.4): 1.3112369
• Log P: 1.311237
• 摩尔折射率: 115.7774 cm^3
• 极化性: 39.937256 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.81
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5