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

• ChemBase编号: 481555
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1[nH]nc(c1)CC)(C)C
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN5O/c1-4-14-9-17(26-25-14)20(28)24-18-10-21(2,3)11-19-16(18)12-23-27(19)15-7-5-13(22)6-8-15/h5-9,12,18H,4,10-11H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: SJEGTRDTXAEQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-[1-(4-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: 9.805776
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3963706
• LogD (pH = 7.4): 3.394936
• Log P: 3.3965998
• 摩尔折射率: 107.2441 cm^3
• 极化性: 40.15055 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: 3.2
• LOG S: -4.71
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4