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

• ChemBase编号: 542926
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)C)CCN(CC2)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H31N5O/c1-3-20-6-8-21(9-7-20)18-29-15-13-24-28-27-23(30(24)17-16-29)12-14-26-25(31)22-10-4-19(2)5-11-22/h4-11H,3,12-18H2,1-2H3,(H,26,31)
• InChIKey: UWQIFWMUCCGNDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.237908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.974291
• LogD (pH = 7.4): 2.7445722
• Log P: 3.5029044
• 摩尔折射率: 126.6359 cm^3
• 极化性: 47.182774 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6