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

• ChemBase编号: 352349
• 分子式: C25H31N5OS
• 平均质量: 449.61154
• 单一同位素质量: 449.22493164
• SMILES: n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C25H31N5OS/c1-18-4-9-22(19(2)16-18)25(31)26-12-10-23-27-28-24-11-13-29(14-15-30(23)24)17-20-5-7-21(32-3)8-6-20/h4-9,16H,10-15,17H2,1-3H3,(H,26,31)
• InChIKey: HQGMUFAGGKYPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[2-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• IUPAC传统名: 2,4-dimethyl-N-[2-(7-{[4-(methylsulfanyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• 别名: 2,4-dimethyl-N-(2-{7-[4-(methylthio)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.561927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2187707
• LogD (pH = 7.4): 2.9832773
• Log P: 3.686553
• 摩尔折射率: 134.7938 cm^3
• 极化性: 50.224102 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: 2.25
• LOG S: -6.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6