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]-4-methoxybenzamide

• ChemBase编号: 564178
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(CC2)Cc1ccc(N(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C25H32N6O2/c1-29(2)21-8-4-19(5-9-21)18-30-15-13-24-28-27-23(31(24)17-16-30)12-14-26-25(32)20-6-10-22(33-3)11-7-20/h4-11H,12-18H2,1-3H3,(H,26,32)
• InChIKey: XZQZYYIQBYVVDS-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]-4-methoxybenzamide
• 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]-4-methoxybenzamide
• 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)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62166476
• LogD (pH = 7.4): 1.2191818
• Log P: 1.9818656
• 摩尔折射率: 132.8443 cm^3
• 极化性: 49.149483 Å^3
• 极化表面积: 75.52 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: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -5.14
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 6