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

• ChemBase编号: 705712
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1[nH]nc(c1)CCC)(C)C
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C22H26FN5O/c1-4-5-15-10-18(27-26-15)21(29)25-19-11-22(2,3)12-20-17(19)13-24-28(20)16-8-6-14(23)7-9-16/h6-10,13,19H,4-5,11-12H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: UQZAEGKRXKJOFO-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-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.789876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8409455
• LogD (pH = 7.4): 3.839443
• Log P: 3.8411684
• 摩尔折射率: 111.8451 cm^3
• 极化性: 41.9883 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.27
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5