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

• ChemBase编号: 518609
• 分子式: C23H26ClN5O2
• 平均质量: 439.93784
• 单一同位素质量: 439.17750278
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(Cl)cc1)C(NC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H26ClN5O2/c1-16(25-23(30)18-4-3-5-20(14-18)31-2)22-27-26-21-10-11-28(12-13-29(21)22)15-17-6-8-19(24)9-7-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,25,30)
• InChIKey: PSZJBPXMPJLWSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.544371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4358588
• LogD (pH = 7.4): 2.1866663
• Log P: 2.809618
• 摩尔折射率: 123.015 cm^3
• 极化性: 46.202072 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.92
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5