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}-3-phenylpropanamide

• ChemBase编号: 354505
• 分子式: C26H29N5OS
• 平均质量: 459.60636
• 单一同位素质量: 459.20928157
• SMILES: n12c(nnc1CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)C)CCc1ccccc1
• InChI: InChI=1S/C26H29N5OS/c1-19(27-25(32)12-11-20-7-3-2-4-8-20)26-29-28-24-13-14-30(15-16-31(24)26)18-22-17-21-9-5-6-10-23(21)33-22/h2-10,17,19H,11-16,18H2,1H3,(H,27,32)
• InChIKey: UYNSSOVGRSIYEK-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}-3-phenylpropanamide
• 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}-3-phenylpropanamide
• 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}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.228857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.940113
• LogD (pH = 7.4): 2.6952183
• Log P: 3.7964427
• 摩尔折射率: 133.5236 cm^3
• 极化性: 51.883602 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: 3.07
• LOG S: -5.78
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7