6-methyl-3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 336914
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCc2n(c(nn2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-15-7-9-17(20(27)22-15)21(28)25-12-11-19-24-23-18(26(19)14-13-25)10-8-16-5-3-2-4-6-16/h2-7,9H,8,10-14H2,1H3,(H,22,27)
• InChIKey: MDSZVECZNFWEOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-3-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-1H-pyridin-2-one
• 别名: 6-methyl-3-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.75141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85590845
• LogD (pH = 7.4): 0.85626423
• Log P: 0.85644215
• 摩尔折射率: 110.0556 cm^3
• 极化性: 40.12627 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.4
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4