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

• ChemBase编号: 354739
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCC1=NNC(=O)CC1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C23H29N5O3/c1-23(2)12-19(25-21(29)10-4-15-5-11-22(30)27-26-15)18-14-24-28(20(18)13-23)16-6-8-17(31-3)9-7-16/h6-9,14,19H,4-5,10-13H2,1-3H3,(H,25,29)(H,27,30)
• InChIKey: PKTOROIPMRZNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-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-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-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: 11.884348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8117384
• LogD (pH = 7.4): 1.8118554
• Log P: 1.8118697
• 摩尔折射率: 117.6541 cm^3
• 极化性: 45.470844 Å^3
• 极化表面积: 97.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.06
• LOG S: -5.88
• 极化表面积: 97.61 Å^2
• 可自由旋转的化学键: 5