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

• ChemBase编号: 350853
• 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)c1c(n[nH]c1)C)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1c[nH]nc1C
• InChI: InChI=1S/C20H22FN5O/c1-12-15(10-22-25-12)19(27)24-17-8-20(2,3)9-18-16(17)11-23-26(18)14-6-4-13(21)5-7-14/h4-7,10-11,17H,8-9H2,1-3H3,(H,22,25)(H,24,27)
• InChIKey: IEEFUOSIMBHLPC-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]-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-1H-pyrazole-4-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.826089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7757812
• LogD (pH = 7.4): 2.7758977
• Log P: 2.7760627
• 摩尔折射率: 102.7397 cm^3
• 极化性: 38.31248 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 3.9
• LOG S: -6.55
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3