N'-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N-(propan-2-yl)ethanediamide

• ChemBase编号: 847489
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)C(=O)NC(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)C(=O)NC(C)C
• InChI: InChI=1S/C21H28N4O3/c1-13(2)23-19(26)20(27)24-17-10-21(3,4)11-18-16(17)12-22-25(18)14-6-8-15(28-5)9-7-14/h6-9,12-13,17H,10-11H2,1-5H3,(H,23,26)(H,24,27)
• InChIKey: IOAYCMAOYPVNLX-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]-N-(propan-2-yl)ethanediamide
• IUPAC传统名: N-isopropyl-N'-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]ethanediamide
• 别名: N-isopropyl-N'-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanediamide

理论计算性质

JChem

• Acid pKa: 12.090867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3355954
• LogD (pH = 7.4): 2.3356626
• Log P: 2.3356714
• 摩尔折射率: 107.7183 cm^3
• 极化性: 41.783997 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.75
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5