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

• ChemBase编号: 463665
• 分子式: C19H14F3N5O2
• 平均质量: 401.3419696
• 单一同位素质量: 401.10995937
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)CC(F)(F)F)NC(=O)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C19H14F3N5O2/c20-19(21,22)11-27-14-6-1-7-15(29-12-4-2-8-23-10-12)16(14)17(26-27)25-18(28)13-5-3-9-24-13/h1-10,24H,11H2,(H,25,26,28)
• InChIKey: YBYAZKIZXRGAGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.027094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2971096
• LogD (pH = 7.4): 3.3432913
• Log P: 3.3439224
• 摩尔折射率: 111.3064 cm^3
• 极化性: 37.23476 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: 3.08
• LOG S: -4.76
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6