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

• ChemBase编号: 330011
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(n2c(nn1)CCN(Cc1cc(cc(c1)OC)OC)CC2)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)C(NC(=O)c2ccccc2C)C)cc(c1)OC
• InChI: InChI=1S/C25H31N5O3/c1-17-7-5-6-8-22(17)25(31)26-18(2)24-28-27-23-9-10-29(11-12-30(23)24)16-19-13-20(32-3)15-21(14-19)33-4/h5-8,13-15,18H,9-12,16H2,1-4H3,(H,26,31)
• InChIKey: SNIAQUAQEBXCPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2775323
• LogD (pH = 7.4): 2.010076
• Log P: 2.5613234
• 摩尔折射率: 129.7146 cm^3
• 极化性: 48.61278 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: 1.76
• LOG S: -4.61
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5