5-methoxy-1-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-indole-2-carboxamide

• ChemBase编号: 373789
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H20N4O2/c1-22-16-6-4-14(24-2)8-11(16)9-17(22)18(23)20-13-3-5-15-12(7-13)10-19-21-15/h4,6,8-10,13H,3,5,7H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: UAUIXVVKEKOVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.318821
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7578516
• LogD (pH = 7.4): 1.7579644
• Log P: 1.7579663
• 摩尔折射率: 93.0243 cm^3
• 极化性: 35.681652 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.98
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 3