N-(1-{7-[(2-fluorophenyl)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: 333487
• 分子式: C27H34FN5O
• 平均质量: 463.5901632
• 单一同位素质量: 463.27473895
• SMILES: c1(n2c(nn1)CCN(Cc1c(F)cccc1)CC2)C(NC(=O)c1cc(cc(c1)C)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccccc1F)NC(=O)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C27H34FN5O/c1-18(2)13-24(29-27(34)22-15-19(3)14-20(4)16-22)26-31-30-25-9-10-32(11-12-33(25)26)17-21-7-5-6-8-23(21)28/h5-8,14-16,18,24H,9-13,17H2,1-4H3,(H,29,34)
• InChIKey: GRXKYVDGBIMROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-fluorophenyl)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-[(2-fluorophenyl)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-(2-fluorobenzyl)-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): 2.4653525
• LogD (pH = 7.4): 4.206182
• Log P: 4.7868996
• 摩尔折射率: 135.7194 cm^3
• 极化性: 50.513268 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: 4.19
• LOG S: -6.43
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6