1,5,6-trimethyl-3-{3-phenyl-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: 741111
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1CCc2n(c(nn2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-14-13-17(20(27)24(3)15(14)2)21(28)25-10-9-18-22-23-19(26(18)12-11-25)16-7-5-4-6-8-16/h4-8,13H,9-12H2,1-3H3
• InChIKey: FLDLEVQKDOEPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-3-{3-phenyl-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: 1,5,6-trimethyl-3-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}pyridin-2-one
• 别名: 1,5,6-trimethyl-3-[(3-phenyl-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9461313
• LogD (pH = 7.4): 0.9462747
• Log P: 0.94627655
• 摩尔折射率: 120.5723 cm^3
• 极化性: 40.947422 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.46
• LOG S: -3.2
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2