N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 486759
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1cc(n[nH]1)C(C)C)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C22H26FN5O/c1-13(2)17-9-18(27-26-17)21(29)25-19-10-22(3,4)11-20-16(19)12-24-28(20)15-7-5-6-14(23)8-15/h5-9,12-13,19H,10-11H2,1-4H3,(H,25,29)(H,26,27)
• InChIKey: AZSCVMSYDRPAAE-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-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.743623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9393826
• LogD (pH = 7.4): 3.9376676
• Log P: 3.939586
• 摩尔折射率: 111.8186 cm^3
• 极化性: 41.990444 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.11
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4