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

• ChemBase编号: 377018
• 分子式: C20H27F2N5O
• 平均质量: 391.4580864
• 单一同位素质量: 391.21836695
• SMILES: c1(n2c(nn1)CCN(Cc1c(F)cccc1F)CC2)C(NC(=O)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1c(F)cccc1F)NC(=O)C)C
• InChI: InChI=1S/C20H27F2N5O/c1-13(2)11-18(23-14(3)28)20-25-24-19-7-8-26(9-10-27(19)20)12-15-16(21)5-4-6-17(15)22/h4-6,13,18H,7-12H2,1-3H3,(H,23,28)
• InChIKey: UTWGPXHZMLOGMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.348023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09163841
• LogD (pH = 7.4): 1.6010836
• Log P: 2.048584
• 摩尔折射率: 105.1829 cm^3
• 极化性: 39.183144 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.38
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5