3-(3-{1-[(3,5-dimethylphenyl)formamido]-3-methylbutyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 486852
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: c1(n2c(nn1)CCN(C(=O)c1c[n+]([O-])ccc1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)C(=O)c1ccc[n+](c1)[O-])NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C26H32N6O3/c1-17(2)12-22(27-25(33)21-14-18(3)13-19(4)15-21)24-29-28-23-7-9-30(10-11-32(23)24)26(34)20-6-5-8-31(35)16-20/h5-6,8,13-17,22H,7,9-12H2,1-4H3,(H,27,33)
• InChIKey: ZTQNXBAZAUEKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[(3,5-dimethylphenyl)formamido]-3-methylbutyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-(3-{1-[(3,5-dimethylphenyl)formamido]-3-methylbutyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)pyridin-1-ium-1-olate
• 别名: 3,5-dimethyl-N-(3-methyl-1-{7-[(1-oxido-3-pyridinyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.04867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5229094
• LogD (pH = 7.4): 1.522963
• Log P: 1.5229638
• 摩尔折射率: 136.9875 cm^3
• 极化性: 50.076817 Å^3
• 极化表面积: 107.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.7
• LOG S: -7.0
• 极化表面积: 107.06 Å^2
• 可自由旋转的化学键: 5