N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase编号: 858742
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCC1=NNC(=O)CC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C22H27N5O2/c1-14-6-9-17(12-15(14)2)27-20-5-3-4-19(18(20)13-23-27)24-21(28)10-7-16-8-11-22(29)26-25-16/h6,9,12-13,19H,3-5,7-8,10-11H2,1-2H3,(H,24,28)(H,26,29)
• InChIKey: XCTGAFDBEXOFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.884471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4091938
• LogD (pH = 7.4): 2.4093034
• Log P: 2.4093175
• 摩尔折射率: 112.2496 cm^3
• 极化性: 42.79319 Å^3
• 极化表面积: 88.38 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: 2.72
• LOG S: -6.23
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 5