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

• ChemBase编号: 435700
• 分子式: C23H26ClN5O3
• 平均质量: 455.93724
• 单一同位素质量: 455.1724174
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)OC)Cl)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C23H26ClN5O3/c1-31-18-9-8-17(21(24)22(18)32-2)15-28-11-10-19-26-27-20(29(19)13-12-28)14-25-23(30)16-6-4-3-5-7-16/h3-9H,10-15H2,1-2H3,(H,25,30)
• InChIKey: DLLZZVLNAJHGLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840666
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13695757
• LogD (pH = 7.4): 1.5795718
• Log P: 2.0831823
• 摩尔折射率: 124.9843 cm^3
• 极化性: 46.92988 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.14
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5