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

• ChemBase编号: 641331
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1[nH]nc(c1)C)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H22FN5O/c1-12-7-16(25-24-12)19(27)23-17-9-20(2,3)10-18-15(17)11-22-26(18)14-6-4-5-13(21)8-14/h4-8,11,17H,9-10H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: WSEXKCXWQFRYRK-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-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.868517
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.695801
• LogD (pH = 7.4): 2.6946228
• Log P: 2.6960638
• 摩尔折射率: 102.6172 cm^3
• 极化性: 38.31629 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.15
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3