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

• ChemBase编号: 382114
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(Cc1cc(cc(c1)OC)OC)CC2
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CCNC(=O)c2ccc(cc2C)C)cc(c1)OC
• InChI: InChI=1S/C26H33N5O3/c1-18-5-6-23(19(2)13-18)26(32)27-9-7-24-28-29-25-8-10-30(11-12-31(24)25)17-20-14-21(33-3)16-22(15-20)34-4/h5-6,13-16H,7-12,17H2,1-4H3,(H,27,32)
• InChIKey: QKZLGVVAHFIZRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.561927
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41909447
• LogD (pH = 7.4): 2.1605055
• Log P: 2.7429934
• 摩尔折射率: 134.9613 cm^3
• 极化性: 50.377197 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.34
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6