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

• ChemBase编号: 404427
• 分子式: C20H22FN5OS
• 平均质量: 399.4849832
• 单一同位素质量: 399.15290957
• SMILES: n12c(nnc1CCN(Cc1cscc1)CC2)CNC(=O)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nnc2n1CCN(CC2)Cc1cscc1
• InChI: InChI=1S/C20H22FN5OS/c21-17-3-1-2-15(10-17)11-20(27)22-12-19-24-23-18-4-6-25(7-8-26(18)19)13-16-5-9-28-14-16/h1-3,5,9-10,14H,4,6-8,11-13H2,(H,22,27)
• InChIKey: WNRASGOYVLDZRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.0263743
• Log P: 1.6977895
• 摩尔折射率: 108.6267 cm^3
• 极化性: 40.376698 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
• Acid pKa: 12.597733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73328507

Provided by Chembridge

• Log P: 1.19
• LOG S: -3.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1