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

• ChemBase编号: 537531
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C(=O)OC)cc1)CNC(=O)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C24H27N5O3/c1-32-24(31)20-9-7-19(8-10-20)17-28-12-11-21-26-27-22(29(21)14-13-28)16-25-23(30)15-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H,25,30)
• InChIKey: QRAZCVBJSZFIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[(2-phenylacetamido)methyl]-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-[(2-phenylacetamido)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)benzoate
• 别名: methyl 4-[(3-{[(phenylacetyl)amino]methyl}-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: 13.203992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6941822
• LogD (pH = 7.4): 1.0707473
• Log P: 1.7781225
• 摩尔折射率: 123.3298 cm^3
• 极化性: 46.448975 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.23
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7