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

• ChemBase编号: 715351
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1CCc2n(c(nn2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-14-15(2)20(21(28)23-16(14)3)22(29)26-10-9-18-24-25-19(27(18)12-11-26)13-17-7-5-4-6-8-17/h4-8H,9-13H2,1-3H3,(H,23,28)
• InChIKey: BSXLHNLCKRDONT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.285095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.898279
• LogD (pH = 7.4): 0.8985419
• Log P: 0.89859605
• 摩尔折射率: 114.0186 cm^3
• 极化性: 42.038464 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.15
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3