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

• ChemBase编号: 356677
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(n2c(nn1)CCN(Cc1nc3c(OC)cccc3cc1)CC2)C(NC(=O)C1CC1)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2n(CC1)c(nn2)C(NC(=O)C1CC1)C
• InChI: InChI=1S/C23H28N6O2/c1-15(24-23(30)17-6-7-17)22-27-26-20-10-11-28(12-13-29(20)22)14-18-9-8-16-4-3-5-19(31-2)21(16)25-18/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,24,30)
• InChIKey: YOONMBUFSJQQBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8871155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49604866
• LogD (pH = 7.4): 1.0839773
• Log P: 1.3703215
• 摩尔折射率: 118.338 cm^3
• 极化性: 46.36236 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.75
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5