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

• ChemBase编号: 860679
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C(=O)OC)cc1)CNC(=O)c1ncccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1
• InChI: InChI=1S/C22H24N6O3/c1-31-22(30)17-7-5-16(6-8-17)15-27-11-9-19-25-26-20(28(19)13-12-27)14-24-21(29)18-4-2-3-10-23-18/h2-8,10H,9,11-15H2,1H3,(H,24,29)
• InChIKey: KHVMQHWBSBGDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[(pyridin-2-ylformamido)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-[(pyridin-2-ylformamido)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)benzoate
• 别名: methyl 4-[(3-{[(2-pyridinylcarbonyl)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: 14.421071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5061854
• LogD (pH = 7.4): 0.25876155
• Log P: 0.96613514
• 摩尔折射率: 116.7495 cm^3
• 极化性: 43.523853 Å^3
• 极化表面积: 102.24 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: 8
• 质子供体: 1
• Log P: 0.85
• LOG S: -4.11
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6