N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 717917
• 分子式: C22H19ClN4O2
• 平均质量: 406.86486
• 单一同位素质量: 406.11965355
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1nn(c(=O)cc1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)c2ccc(=O)n(n2)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H19ClN4O2/c1-13-17-11-16(23)10-15(21(17)25-20(13)14-6-4-3-5-7-14)12-24-22(29)18-8-9-19(28)27(2)26-18/h3-11,25H,12H2,1-2H3,(H,24,29)
• InChIKey: SSFXVXFWOPNFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.47001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8110337
• LogD (pH = 7.4): 3.8110335
• Log P: 3.8110337
• 摩尔折射率: 114.4067 cm^3
• 极化性: 45.160976 Å^3
• 极化表面积: 77.56 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: 2
• Log P: 3.28
• LOG S: -4.97
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4