4-[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 443612
• 分子式: C17H16F4N4O
• 平均质量: 368.3287528
• 单一同位素质量: 368.12602403
• SMILES: c1(n(nc(n1)CC1CC1)CC(F)(F)F)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)c1nc(nn1CC(F)(F)F)CC1CC1)F
• InChI: InChI=1S/C17H16F4N4O/c18-10-3-4-13-11(6-10)12(7-15(26)22-13)16-23-14(5-9-1-2-9)24-25(16)8-17(19,20)21/h3-4,6,9,12H,1-2,5,7-8H2,(H,22,26)
• InChIKey: SOVLTIKKHKGYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[5-(cyclopropylmethyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-6-fluoro-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.951861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4049566
• LogD (pH = 7.4): 3.404994
• Log P: 3.4049947
• 摩尔折射率: 98.6235 cm^3
• 极化性: 31.167866 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.39
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5