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

• ChemBase编号: 492470
• 分子式: C27H33F2N5O
• 平均质量: 481.5806264
• 单一同位素质量: 481.26531714
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)F)F)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(c(c1)F)F)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C27H33F2N5O/c1-17(2)11-24(30-27(35)21-13-18(3)12-19(4)14-21)26-32-31-25-7-8-33(9-10-34(25)26)16-20-5-6-22(28)23(29)15-20/h5-6,12-15,17,24H,7-11,16H2,1-4H3,(H,30,35)
• InChIKey: YMMRDLVJYFYCNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.64252
• LogD (pH = 7.4): 4.37582
• Log P: 4.929601
• 摩尔折射率: 135.9358 cm^3
• 极化性: 50.192936 Å^3
• 极化表面积: 63.05 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: 4.26
• LOG S: -7.08
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6