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

• ChemBase编号: 392774
• 分子式: C22H26FN5OS
• 平均质量: 427.5381432
• 单一同位素质量: 427.1842097
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1c(ccs1)C)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1sccc1C
• InChI: InChI=1S/C22H26FN5OS/c1-16-8-13-30-19(16)15-27-10-7-21-26-25-20(28(21)12-11-27)6-9-24-22(29)14-17-2-4-18(23)5-3-17/h2-5,8,13H,6-7,9-12,14-15H2,1H3,(H,24,29)
• InChIKey: SGXBYWKLYOFCPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.831901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39040512
• LogD (pH = 7.4): 1.335478
• Log P: 2.580663
• 摩尔折射率: 118.1514 cm^3
• 极化性: 43.966503 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: 1.56
• LOG S: -4.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7