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

• ChemBase编号: 686019
• 分子式: C18H18F3N5O2
• 平均质量: 393.3630296
• 单一同位素质量: 393.1412595
• SMILES: c1(c2c(n(n1)CC(F)(F)F)cccc2N1CCOCC1)NC(=O)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)Nc1nn(c2c1c(ccc2)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C18H18F3N5O2/c19-18(20,21)11-26-14-5-1-4-13(25-7-9-28-10-8-25)15(14)16(24-26)23-17(27)12-3-2-6-22-12/h1-6,22H,7-11H2,(H,23,24,27)
• InChIKey: PUSSQBLLIXPQAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.17

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.180053
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9508421
• LogD (pH = 7.4): 2.9508502
• Log P: 2.950851
• 摩尔折射率: 110.7256 cm^3
• 极化性: 36.305763 Å^3
• 极化表面积: 75.18 Å^2