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

• ChemBase编号: 350735
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1nc3n(c1)ccs3)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C16H17N5O3S/c1-24-15(23)13-8-12-10-19(3-2-4-21(12)18-13)14(22)7-11-9-20-5-6-25-16(20)17-11/h5-6,8-9H,2-4,7,10H2,1H3
• InChIKey: CZJMWDMMLNPUAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-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): 0.5937383
• LogD (pH = 7.4): 0.60718113
• Log P: 0.60735524
• 摩尔折射率: 114.0068 cm^3
• 极化性: 34.45949 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.18
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4