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

• ChemBase编号: 610667
• 分子式: C21H24FN5OS
• 平均质量: 413.5115632
• 单一同位素质量: 413.16855963
• SMILES: n12c(nnc1CCNC(=O)Cc1ccc(F)cc1)CCN(Cc1sccc1)CC2
• Canonical SMILES: O=C(Cc1ccc(cc1)F)NCCc1nnc2n1CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C21H24FN5OS/c22-17-5-3-16(4-6-17)14-21(28)23-9-7-19-24-25-20-8-10-26(11-12-27(19)20)15-18-2-1-13-29-18/h1-6,13H,7-12,14-15H2,(H,23,28)
• InChIKey: WWJVKNOMCXSPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-{2-[7-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-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-(2-thienylmethyl)-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: 14.767805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60881114
• LogD (pH = 7.4): 1.1649164
• Log P: 2.0672417
• 摩尔折射率: 113.1102 cm^3
• 极化性: 42.21362 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: 1.11
• LOG S: -4.58
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7