2-methyl-6-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 603745
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)N1CCN(c2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(C1CCc2n(C1)c(=O)n(n2)C)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H27N5O2/c1-15-6-3-4-7-17(15)23-10-5-11-24(13-12-23)19(26)16-8-9-18-21-22(2)20(27)25(18)14-16/h3-4,6-7,16H,5,8-14H2,1-2H3
• InChIKey: VMIWKVYVTREHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 2-methyl-6-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 2-methyl-6-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7628187
• LogD (pH = 7.4): 1.8878952
• Log P: 1.8897477
• 摩尔折射率: 104.612 cm^3
• 极化性: 39.28357 Å^3
• 极化表面积: 59.46 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: 3
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.96
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 2