2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase编号: 381138
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: n1c([nH]nc1C)SCC(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H25N7OS/c1-3-5-22-6-4-7-23-14(10-22)8-13(21-23)9-17-15(24)11-25-16-18-12(2)19-20-16/h8H,3-7,9-11H2,1-2H3,(H,17,24)(H,18,19,20)
• InChIKey: FLMHTPWURWLQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.41

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.118282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.064846
• LogD (pH = 7.4): -0.341396
• Log P: 0.06351332
• 摩尔折射率: 112.3102 cm^3
• 极化性: 37.85632 Å^3
• 极化表面积: 91.73 Å^2