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

• ChemBase编号: 756439
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1n(ncc1)C)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1ccnn1C
• InChI: InChI=1S/C20H22FN5O/c1-20(2)10-16(24-19(27)17-8-9-22-25(17)3)15-12-23-26(18(15)11-20)14-6-4-13(21)5-7-14/h4-9,12,16H,10-11H2,1-3H3,(H,24,27)
• InChIKey: WBEOYSHPEMNTOP-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]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-methylpyrazole-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6882784
• LogD (pH = 7.4): 2.6883686
• Log P: 2.6883698
• 摩尔折射率: 113.2417 cm^3
• 极化性: 38.313347 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.49
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3