3-[1-methyl-3-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 648364
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(c2nc(nn2C)c2ncccn2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: Cn1nc(nc1c1cc2CCCCc2[nH]c1=O)c1ncccn1
• InChI: InChI=1S/C16H16N6O/c1-22-15(20-14(21-22)13-17-7-4-8-18-13)11-9-10-5-2-3-6-12(10)19-16(11)23/h4,7-9H,2-3,5-6H2,1H3,(H,19,23)
• InChIKey: XZWAUYONTDIGTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-3-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[2-methyl-5-(pyrimidin-2-yl)-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-(1-methyl-3-pyrimidin-2-yl-1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.517953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.046339
• LogD (pH = 7.4): 2.0463092
• Log P: 2.0463395
• 摩尔折射率: 119.8263 cm^3
• 极化性: 31.787197 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.38
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 2