5-methoxy-2-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 688582
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n12c(nnc1CCN(C(=O)c1cc(=O)c(c[nH]1)OC)CC2)c1ccccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c1-27-16-12-20-14(11-15(16)25)19(26)23-8-7-17-21-22-18(24(17)10-9-23)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,20,25)
• InChIKey: XJASYGZZZFPFNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.245482
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.44022325
• LogD (pH = 7.4): 0.4345815
• Log P: 0.4404427
• 摩尔折射率: 113.0952 cm^3
• 极化性: 37.974327 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.76
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 3