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

• ChemBase编号: 845781
• 分子式: C20H18F3N5O2
• 平均质量: 417.3844296
• 单一同位素质量: 417.1412595
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1cc2nc[nH]c2cc1)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1ccc2c(c1)nc[nH]2)CC(F)(F)F)C
• InChI: InChI=1S/C20H18F3N5O2/c1-11(2)30-13-4-5-14-17(8-13)28(9-20(21,22)23)27-18(14)26-19(29)12-3-6-15-16(7-12)25-10-24-15/h3-8,10-11H,9H2,1-2H3,(H,24,25)(H,26,27,29)
• InChIKey: QXWUFELYHCXJDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.531746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9032674
• LogD (pH = 7.4): 3.9625366
• Log P: 3.9633923
• 摩尔折射率: 117.1273 cm^3
• 极化性: 40.527214 Å^3
• 极化表面积: 84.83 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: 2
• Log P: 3.95
• LOG S: -6.73
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6