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

• ChemBase编号: 439066
• 分子式: C26H34N6O2
• 平均质量: 462.58716
• 单一同位素质量: 462.27432436
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)N(c1ccccc1)C)C
• InChI: InChI=1S/C26H34N6O2/c1-20(27-25(33)14-18-34-3)26-29-28-24-13-15-31(16-17-32(24)26)19-21-9-11-23(12-10-21)30(2)22-7-5-4-6-8-22/h4-12,20H,13-19H2,1-3H3,(H,27,33)
• InChIKey: RMBUDQDEIVAASP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.05028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22971642
• LogD (pH = 7.4): 1.5344628
• Log P: 2.235563
• 摩尔折射率: 135.6122 cm^3
• 极化性: 51.22095 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.78
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 8