N-(1-{7-[(4-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: 494122
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)OC)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C25H31N5O2/c1-19(26-24(31)13-10-20-6-4-3-5-7-20)25-28-27-23-14-15-29(16-17-30(23)25)18-21-8-11-22(32-2)12-9-21/h3-9,11-12,19H,10,13-18H2,1-2H3,(H,26,31)
• InChIKey: NICSADFYWDWIQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(4-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-[(4-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-(4-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: 13.141889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19891481
• LogD (pH = 7.4): 1.958725
• Log P: 2.6303072
• 摩尔折射率: 126.8626 cm^3
• 极化性: 48.226532 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: -4.37
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7