2-(2,3-dihydro-1H-indol-1-yl)-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-oxoacetamide

• ChemBase编号: 589821
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)C(=O)N1c2c(CC1)cccc2)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)C(=O)N1CCc2c1cccc2)C
• InChI: InChI=1S/C20H26N6O2/c1-13(2)17(18-24-23-16-7-9-21-10-12-26(16)18)22-19(27)20(28)25-11-8-14-5-3-4-6-15(14)25/h3-6,13,17,21H,7-12H2,1-2H3,(H,22,27)
• InChIKey: LYHVPIZUQQRWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-indol-1-yl)-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-oxoacetamide
• IUPAC传统名: 2-(2,3-dihydroindol-1-yl)-N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-2-oxoacetamide
• 别名: 2-(2,3-dihydro-1H-indol-1-yl)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.669798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4420943
• LogD (pH = 7.4): -0.95681053
• Log P: 0.58689487
• 摩尔折射率: 106.6625 cm^3
• 极化性: 40.28594 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.61
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4