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

• ChemBase编号: 572410
• 分子式: C24H24FN5OS
• 平均质量: 449.5436632
• 单一同位素质量: 449.16855963
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C24H24FN5OS/c25-19-7-5-17(6-8-19)24(31)26-11-9-22-27-28-23-10-12-29(13-14-30(22)23)16-20-15-18-3-1-2-4-21(18)32-20/h1-8,15H,9-14,16H2,(H,26,31)
• InChIKey: NDHWWRWDXJVYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide
• IUPAC传统名: N-{2-[7-(1-benzothiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide
• 别名: N-{2-[7-(1-benzothien-2-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.761333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2649616
• LogD (pH = 7.4): 2.0065289
• Log P: 3.1826591
• 摩尔折射率: 125.2931 cm^3
• 极化性: 47.628727 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: 2.86
• LOG S: -6.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6