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

• ChemBase编号: 541284
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: n12c(nnc1CCN(Cc1cc(F)ccc1)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C24H28FN5O/c1-18(26-23(31)11-10-19-6-3-2-4-7-19)24-28-27-22-12-13-29(14-15-30(22)24)17-20-8-5-9-21(25)16-20/h2-9,16,18H,10-15,17H2,1H3,(H,26,31)
• InChIKey: XRWGNKRKECJCRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-fluorophenyl)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-[(3-fluorophenyl)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-(3-fluorobenzyl)-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: 13.059463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53916484
• LogD (pH = 7.4): 2.2929692
• Log P: 2.9306805
• 摩尔折射率: 120.6158 cm^3
• 极化性: 45.36275 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.08
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7