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

• ChemBase编号: 332159
• 分子式: C24H34N6O4
• 平均质量: 470.56456
• 单一同位素质量: 470.2641536
• SMILES: c1(n2c(nn1)CCN(C(=O)c1ccc(C(=O)OC)cc1)CC2)C(NC(=O)CN(C)C)CC(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCc2n(CC1)c(nn2)C(NC(=O)CN(C)C)CC(C)C
• InChI: InChI=1S/C24H34N6O4/c1-16(2)14-19(25-21(31)15-28(3)4)22-27-26-20-10-11-29(12-13-30(20)22)23(32)17-6-8-18(9-7-17)24(33)34-5/h6-9,16,19H,10-15H2,1-5H3,(H,25,31)
• InChIKey: LYIMAYZUOZYALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-{1-[2-(dimethylamino)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 4-(3-{1-[2-(dimethylamino)acetamido]-3-methylbutyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)benzoate
• 别名: methyl 4-[(3-{1-[(N,N-dimethylglycyl)amino]-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: 12.502913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97746646
• LogD (pH = 7.4): 0.66024125
• Log P: 1.0147513
• 摩尔折射率: 130.5335 cm^3
• 极化性: 49.09469 Å^3
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.87
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 6