6-methyl-4-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 560417
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: n1(c(nc(n1)C)c1cc(=O)[nH]c(c1)C)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)c1cc(C)[nH]c(=O)c1)c1cccc2c1nccc2
• InChI: InChI=1S/C18H15N5O/c1-11-9-14(10-16(24)20-11)18-21-12(2)22-23(18)15-7-3-5-13-6-4-8-19-17(13)15/h3-10H,1-2H3,(H,20,24)
• InChIKey: AGCPUXBHLINCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 6-methyl-4-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.478457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4419901
• LogD (pH = 7.4): 2.4441726
• Log P: 2.4442341
• 摩尔折射率: 93.8001 cm^3
• 极化性: 36.041565 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.16
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2