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

• ChemBase编号: 563446
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(N(C)C)cc1)CNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCc1nnc2n1CCN(CC2)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H30N6O/c1-28(2)21-10-8-20(9-11-21)18-29-13-12-22-26-27-23(30(22)15-14-29)17-25-24(31)16-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3,(H,25,31)
• InChIKey: UVYOUCLULXMVIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71612513
• LogD (pH = 7.4): 1.1243685
• Log P: 1.8826895
• 摩尔折射率: 125.7331 cm^3
• 极化性: 46.848763 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.44
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6