methyl 5-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 493812
• 分子式: C15H18N4O3S2
• 平均质量: 366.45842
• 单一同位素质量: 366.08203246
• SMILES: c1(nn2c(c1)CN(C(=O)CSc1nc(cs1)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C15H18N4O3S2/c1-10-8-23-15(16-10)24-9-13(20)18-4-3-5-19-11(7-18)6-12(17-19)14(21)22-2/h6,8H,3-5,7,9H2,1-2H3
• InChIKey: NXXKKPMUYAIUAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 18.699268
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.032991
• LogD (pH = 7.4): 1.0330307
• Log P: 1.0330312
• 摩尔折射率: 103.8811 cm^3
• 极化性: 35.418644 Å^3
• 极化表面积: 77.32 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: 0
• Log P: 1.09
• LOG S: -2.8
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5