N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 433192
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCN1C(=O)CCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CCN1CCCC1=O
• InChI: InChI=1S/C23H30N4O3/c1-23(2)13-19(25-21(28)10-12-26-11-4-5-22(26)29)18-15-24-27(20(18)14-23)16-6-8-17(30-3)9-7-16/h6-9,15,19H,4-5,10-14H2,1-3H3,(H,25,28)
• InChIKey: ARPJIVHVVXVYPP-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-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.170091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7682935
• LogD (pH = 7.4): 1.7683685
• Log P: 1.7683694
• 摩尔折射率: 115.332 cm^3
• 极化性: 44.737965 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.25
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5