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

• ChemBase编号: 393620
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1[nH]nc2c1CC(C)CC2
• InChI: InChI=1S/C20H25N5O3/c1-4-25-10-16-14(20(25)27)8-12(19(22-16)28-3)9-21-18(26)17-13-7-11(2)5-6-15(13)23-24-17/h8,11H,4-7,9-10H2,1-3H3,(H,21,26)(H,23,24)
• InChIKey: YKNXVQWTUNWFRN-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)-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.34986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3159164
• LogD (pH = 7.4): 1.3159742
• Log P: 1.3160231
• 摩尔折射率: 106.0902 cm^3
• 极化性: 39.03729 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 1.23
• LOG S: -3.05
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5