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

• ChemBase编号: 608611
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: n12c(nnc1CCNC(=O)c1cocc1)CCN(CC2)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1cocc1)C
• InChI: InChI=1S/C22H28N6O2/c1-26(2)19-5-3-17(4-6-19)15-27-11-8-21-25-24-20(28(21)13-12-27)7-10-23-22(29)18-9-14-30-16-18/h3-6,9,14,16H,7-8,10-13,15H2,1-2H3,(H,23,29)
• InChIKey: CVQCIBNMWNBOLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.037602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3237478
• LogD (pH = 7.4): 0.5170985
• Log P: 1.2797824
• 摩尔折射率: 118.8945 cm^3
• 极化性: 43.513077 Å^3
• 极化表面积: 79.43 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: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -4.33
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 6