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-methylbenzamide

• ChemBase编号: 399201
• 分子式: C25H27N5OS
• 平均质量: 445.57978
• 单一同位素质量: 445.19363151
• SMILES: c1(n2c(nn1)CCN(Cc1sc3c(c1)cccc3)CC2)C(NC(=O)c1c(C)cccc1)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1cc2c(s1)cccc2)NC(=O)c1ccccc1C
• InChI: InChI=1S/C25H27N5OS/c1-17-7-3-5-9-21(17)25(31)26-18(2)24-28-27-23-11-12-29(13-14-30(23)24)16-20-15-19-8-4-6-10-22(19)32-20/h3-10,15,18H,11-14,16H2,1-2H3,(H,26,31)
• InChIKey: YIHVIMNWQXNXHE-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-methylbenzamide
• 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-methylbenzamide
• 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-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.265638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0288073
• LogD (pH = 7.4): 2.783915
• Log P: 3.8851302
• 摩尔折射率: 129.9124 cm^3
• 极化性: 49.742123 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: 3.01
• LOG S: -5.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5