3-acetyl-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 820843
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1cc(n[nH]1)C(=O)C)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C21H22FN5O2/c1-12(28)16-8-17(26-25-16)20(29)24-18-9-21(2,3)10-19-15(18)11-23-27(19)14-6-4-5-13(22)7-14/h4-8,11,18H,9-10H2,1-3H3,(H,24,29)(H,25,26)
• InChIKey: GZHOKJHUUNQECS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8587604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.506265
• LogD (pH = 7.4): 2.3822646
• Log P: 2.5081916
• 摩尔折射率: 108.0565 cm^3
• 极化性: 40.323963 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.56
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4