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

• ChemBase编号: 468915
• 分子式: C24H23F2N5OS
• 平均质量: 467.5341264
• 单一同位素质量: 467.15913782
• SMILES: c1(n2c(nn1)CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)NC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)C)F
• InChI: InChI=1S/C24H23F2N5OS/c1-15(27-24(32)19-13-17(25)6-7-20(19)26)23-29-28-22-8-9-30(10-11-31(22)23)14-18-12-16-4-2-3-5-21(16)33-18/h2-7,12-13,15H,8-11,14H2,1H3,(H,27,32)
• InChIKey: BRFGNUBNNFAYGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.597016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.800791
• LogD (pH = 7.4): 2.5558965
• Log P: 3.6571126
• 摩尔折射率: 125.304 cm^3
• 极化性: 47.32178 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: 3.0
• LOG S: -6.19
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5