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

• ChemBase编号: 520811
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)CCc1cn(nc1)C)(C)C
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F)CCc1cnn(c1)C
• InChI: InChI=1S/C22H26FN5O/c1-22(2)10-19(26-21(29)9-4-15-12-24-27(3)14-15)18-13-25-28(20(18)11-22)17-7-5-16(23)6-8-17/h5-8,12-14,19H,4,9-11H2,1-3H3,(H,26,29)
• InChIKey: ZNMHZAUNAULJDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.674622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1929235
• LogD (pH = 7.4): 3.1931005
• Log P: 3.1931026
• 摩尔折射率: 122.0166 cm^3
• 极化性: 42.193172 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 3.11
• LOG S: -6.7
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5