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

• ChemBase编号: 453250
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: n12c(nnc1CCN(Cc1cc(ccc1)C)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C
• InChI: InChI=1S/C25H31N5O/c1-19-7-6-10-22(17-19)18-29-14-13-23-27-28-25(30(23)16-15-29)20(2)26-24(31)12-11-21-8-4-3-5-9-21/h3-10,17,20H,11-16,18H2,1-2H3,(H,26,31)
• InChIKey: MTTDZHVUJKFOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3-methylphenyl)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-methylphenyl)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-methylbenzyl)-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: 13.213947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8193688
• LogD (pH = 7.4): 2.5853417
• Log P: 3.3014
• 摩尔折射率: 125.4406 cm^3
• 极化性: 47.480854 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: 2.31
• LOG S: -5.22
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7