1-methyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 838608
• 分子式: C17H18F3N5O2
• 平均质量: 381.3523296
• 单一同位素质量: 381.1412595
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1n(ncc1)C)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1ccnn1C)CC(F)(F)F)C
• InChI: InChI=1S/C17H18F3N5O2/c1-10(2)27-11-4-5-12-14(8-11)25(9-17(18,19)20)23-15(12)22-16(26)13-6-7-21-24(13)3/h4-8,10H,9H2,1-3H3,(H,22,23,26)
• InChIKey: DFNFUOUIOGKMJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-2-methylpyrazole-3-carboxamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.859786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0249848
• LogD (pH = 7.4): 3.0249937
• Log P: 3.0249953
• 摩尔折射率: 116.9977 cm^3
• 极化性: 34.924976 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.14
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6