5-acetyl-N-(1-benzothiophen-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 417747
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)NCc1ccc2c(c1)ccs2
• InChI: InChI=1S/C19H20N4O2S/c1-13(24)22-6-2-7-23-16(12-22)10-17(21-23)19(25)20-11-14-3-4-18-15(9-14)5-8-26-18/h3-5,8-10H,2,6-7,11-12H2,1H3,(H,20,25)
• InChIKey: NFJWOEJMNDAYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(1-benzothiophen-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-(1-benzothiophen-5-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-(1-benzothien-5-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.021508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4384965
• LogD (pH = 7.4): 1.4384974
• Log P: 1.4384975
• 摩尔折射率: 112.105 cm^3
• 极化性: 39.10188 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.7
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3