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

• ChemBase编号: 486683
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1ccccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-19(26-24(31)13-12-20-8-4-3-5-9-20)25-28-27-23-14-15-29(16-17-30(23)25)18-21-10-6-7-11-22(21)32-2/h3-11,19H,12-18H2,1-2H3,(H,26,31)
• InChIKey: DWIDYGTZYITXIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.985066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43109947
• LogD (pH = 7.4): 2.1416893
• Log P: 2.6303072
• 摩尔折射率: 126.8626 cm^3
• 极化性: 48.226776 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.43
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7