5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-3-ethyl-4-methyl-1H-pyrazole

• ChemBase编号: 424986
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCc2n(c(nn2)Cc2ccccc2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-3-16-14(2)19(24-21-16)20(27)25-10-9-17-22-23-18(26(17)12-11-25)13-15-7-5-4-6-8-15/h4-8H,3,9-13H2,1-2H3,(H,21,24)
• InChIKey: MEMUAOBCCCNLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-3-ethyl-4-methyl-1H-pyrazole
• IUPAC传统名: 3-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-5-ethyl-4-methyl-2H-pyrazole
• 别名: 3-benzyl-7-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 11.704393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8056077
• LogD (pH = 7.4): 1.8060106
• Log P: 1.8060371
• 摩尔折射率: 106.6546 cm^3
• 极化性: 38.872414 Å^3
• 极化表面积: 79.7 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: 0.77
• LOG S: -2.52
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4