methyl 2-[3-(1-acetamido-3-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]benzoate

• ChemBase编号: 331365
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c1(n2c(nn1)CCN(C(=O)c1c(C(=O)OC)cccc1)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCc2n(CC1)c(nn2)C(NC(=O)C)CC(C)C
• InChI: InChI=1S/C22H29N5O4/c1-14(2)13-18(23-15(3)28)20-25-24-19-9-10-26(11-12-27(19)20)21(29)16-7-5-6-8-17(16)22(30)31-4/h5-8,14,18H,9-13H2,1-4H3,(H,23,28)
• InChIKey: SGZYHVYNSATIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(1-acetamido-3-methylbutyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]benzoate
• IUPAC传统名: methyl 2-[3-(1-acetamido-3-methylbutyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]benzoate
• 别名: methyl 2-({3-[1-(acetylamino)-3-methylbutyl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.680947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1232013
• LogD (pH = 7.4): 1.1232501
• Log P: 1.1232529
• 摩尔折射率: 117.1045 cm^3
• 极化性: 43.899567 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.03
• LOG S: -5.07
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 5