4-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-1-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 861644
• 分子式: C19H16ClFN4O
• 平均质量: 370.8079432
• 单一同位素质量: 370.09966705
• SMILES: c1(n(Cc2c(Cl)cccc2F)ncn1)C1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: CN1C(=O)CC(c2c1cccc2)c1ncnn1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H16ClFN4O/c1-24-17-8-3-2-5-12(17)13(9-18(24)26)19-22-11-23-25(19)10-14-15(20)6-4-7-16(14)21/h2-8,11,13H,9-10H2,1H3
• InChIKey: WDCVALHNTOGZFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-1-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-1-methyl-3,4-dihydroquinolin-2-one
• 别名: 4-[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-1-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 18.340706
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1355865
• LogD (pH = 7.4): 3.1356452
• Log P: 3.1356459
• 摩尔折射率: 109.108 cm^3
• 极化性: 36.611427 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3