methyl 5-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 559018
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C16H17N5O3S/c1-10-13(20-6-7-25-16(20)17-10)14(22)19-4-3-5-21-11(9-19)8-12(18-21)15(23)24-2/h6-8H,3-5,9H2,1-2H3
• InChIKey: XJGIAEFEISNGEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29188585
• LogD (pH = 7.4): 0.29270044
• Log P: 0.29271084
• 摩尔折射率: 114.7964 cm^3
• 极化性: 34.19385 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.78
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3