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

• ChemBase编号: 407817
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n12c(nnc1CCN(Cc1c(OC)cccc1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: COc1ccccc1CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-29-19-10-6-5-9-18(19)16-26-12-11-20-24-25-21(27(20)14-13-26)15-23-22(28)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,23,28)
• InChIKey: QRECCKZPAOIDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-methoxyphenyl)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-methoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide
• 别名: N-{[7-(2-methoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61485064
• LogD (pH = 7.4): 1.1098334
• Log P: 1.636809
• 摩尔折射率: 113.7163 cm^3
• 极化性: 42.485207 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: 1.2
• LOG S: -3.86
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5