1-ethyl-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: 483426
• 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)c1n(nc(c1)C)CC)(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F)C
• InChI: InChI=1S/C22H26FN5O/c1-5-27-19(9-14(2)26-27)21(29)25-18-11-22(3,4)12-20-17(18)13-24-28(20)16-8-6-7-15(23)10-16/h6-10,13,18H,5,11-12H2,1-4H3,(H,25,29)
• InChIKey: TZGCAWAFIUSYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-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: 2-ethyl-N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-methylpyrazole-3-carboxamide
• 别名: 1-ethyl-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: 14.417164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1763566
• LogD (pH = 7.4): 3.1765454
• Log P: 3.1765478
• 摩尔折射率: 122.5818 cm^3
• 极化性: 41.911514 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 4.49
• LOG S: -7.34
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3