N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 849148
• 分子式: C22H21ClN4O2
• 平均质量: 408.88074
• 单一同位素质量: 408.13530361
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1=NN(C(=O)CC1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)C2=NN(C(=O)CC2)C)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H21ClN4O2/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/h3-7,10-11,25H,8-9,12H2,1-2H3,(H,24,29)
• InChIKey: GFQJXMOCGORDKF-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-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.44282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6856318
• LogD (pH = 7.4): 3.6856313
• Log P: 3.6856318
• 摩尔折射率: 113.3367 cm^3
• 极化性: 45.39975 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: 2.34
• LOG S: -4.18
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 4