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

• ChemBase编号: 695957
• 分子式: C24H30FN5O
• 平均质量: 423.5263032
• 单一同位素质量: 423.24343883
• SMILES: c12c(C(NC(=O)CCc3c(n(nc3C)C)C)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C24H30FN5O/c1-15-19(16(2)29(5)28-15)9-10-23(31)27-21-12-24(3,4)13-22-20(21)14-26-30(22)18-8-6-7-17(25)11-18/h6-8,11,14,21H,9-10,12-13H2,1-5H3,(H,27,31)
• InChIKey: QWGKEPYEXGZTEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.798603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5214381
• LogD (pH = 7.4): 3.5240014
• Log P: 3.524034
• 摩尔折射率: 131.7578 cm^3
• 极化性: 45.71654 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: 3.55
• LOG S: -7.64
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5