N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 848188
• 分子式: C18H15F4N5O
• 平均质量: 393.3382128
• 单一同位素质量: 393.12127301
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(n[nH]1)C(F)(F)F)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C18H15F4N5O/c19-11-4-1-2-6-15(11)27-14-7-3-5-12(10(14)9-23-27)24-17(28)13-8-16(26-25-13)18(20,21)22/h1-2,4,6,8-9,12H,3,5,7H2,(H,24,28)(H,25,26)
• InChIKey: DOFXGGZDTLHDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.360645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2406664
• LogD (pH = 7.4): 3.1973648
• Log P: 3.2413263
• 摩尔折射率: 94.6037 cm^3
• 极化性: 34.128185 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 4.42
• LOG S: -6.68
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3