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

• ChemBase编号: 396910
• 分子式: C27H36N6O
• 平均质量: 460.61434
• 单一同位素质量: 460.2950598
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(N(CC)CC)cc1)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1ccccc1C)C)CC
• InChI: InChI=1S/C27H36N6O/c1-5-32(6-2)23-13-11-22(12-14-23)19-31-16-15-25-29-30-26(33(25)18-17-31)21(4)28-27(34)24-10-8-7-9-20(24)3/h7-14,21H,5-6,15-19H2,1-4H3,(H,28,34)
• InChIKey: DYDIILBWWQPBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(diethylamino)phenyl]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-{[4-(diethylamino)phenyl]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-[4-(diethylamino)benzyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87309474
• LogD (pH = 7.4): 2.9838703
• Log P: 3.6983256
• 摩尔折射率: 140.714 cm^3
• 极化性: 52.08199 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -6.08
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5