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

• ChemBase编号: 356019
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCn1nc(cc1C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C24H31N5O2/c1-16-12-17(2)28(27-16)11-10-23(30)26-21-13-24(3,4)14-22-20(21)15-25-29(22)18-6-8-19(31-5)9-7-18/h6-9,12,15,21H,10-11,13-14H2,1-5H3,(H,26,30)
• InChIKey: OOTMEMBMUIJPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.120656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.853233
• LogD (pH = 7.4): 2.8563008
• Log P: 2.85634
• 摩尔折射率: 132.88 cm^3
• 极化性: 46.815193 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 4.04
• LOG S: -6.87
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5