1-methyl-N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 520420
• 分子式: C19H15F3N6O2
• 平均质量: 416.3566096
• 单一同位素质量: 416.12085841
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)CC(F)(F)F)NC(=O)c1nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)Nc1nn(c2c1c(ccc2)Oc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C19H15F3N6O2/c1-27-9-7-13(25-27)18(29)24-17-16-14(28(26-17)11-19(20,21)22)5-2-6-15(16)30-12-4-3-8-23-10-12/h2-10H,11H2,1H3,(H,24,26,29)
• InChIKey: FSHOKUOQEGSOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)indazol-3-yl]pyrazole-3-carboxamide
• 别名: 1-methyl-N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.153541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.110933
• LogD (pH = 7.4): 3.1570446
• Log P: 3.1577475
• 摩尔折射率: 125.2015 cm^3
• 极化性: 38.149014 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.51
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6