2,5-difluoro-N-(1-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

• ChemBase编号: 399034
• 分子式: C21H23F2N5OS
• 平均质量: 431.5020264
• 单一同位素质量: 431.15913782
• SMILES: c1(n2c(nn1)CCN(Cc1sc(cc1)C)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1ccc(s1)C)C)F
• InChI: InChI=1S/C21H23F2N5OS/c1-13-3-5-16(30-13)12-27-8-7-19-25-26-20(28(19)10-9-27)14(2)24-21(29)17-11-15(22)4-6-18(17)23/h3-6,11,14H,7-10,12H2,1-2H3,(H,24,29)
• InChIKey: LESRLQHBCTUQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-difluoro-N-(1-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• IUPAC传统名: 2,5-difluoro-N-(1-{7-[(5-methylthiophen-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
• 别名: 2,5-difluoro-N-(1-{7-[(5-methyl-2-thienyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.597008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44768596
• LogD (pH = 7.4): 2.2162702
• Log P: 3.2073905
• 摩尔折射率: 114.126 cm^3
• 极化性: 41.664562 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5