methyl 4-({3-[1-(2-methylpropanamido)ethyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)benzoate

• ChemBase编号: 345419
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(C(=O)OC)cc1)C(NC(=O)C(C)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCn2c(CC1)nnc2C(NC(=O)C(C)C)C
• InChI: InChI=1S/C21H29N5O3/c1-14(2)20(27)22-15(3)19-24-23-18-9-10-25(11-12-26(18)19)13-16-5-7-17(8-6-16)21(28)29-4/h5-8,14-15H,9-13H2,1-4H3,(H,22,27)
• InChIKey: ADVQRWJGRWXKAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.935597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6647076
• LogD (pH = 7.4): 1.0936016
• Log P: 1.7560692
• 摩尔折射率: 112.3032 cm^3
• 极化性: 42.393436 Å^3
• 极化表面积: 89.35 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: 0.52
• LOG S: -3.63
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5