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

• ChemBase编号: 349756
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C16H20N6OS/c1-11(14-10-21-6-7-24-16(21)18-14)17-15(23)13-8-12-9-20(2)4-3-5-22(12)19-13/h6-8,10-11H,3-5,9H2,1-2H3,(H,17,23)
• InChIKey: LMSMVVOYGJTARG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.967675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73248863
• LogD (pH = 7.4): 0.6540518
• Log P: 0.8058194
• 摩尔折射率: 115.9198 cm^3
• 极化性: 34.866325 Å^3
• 极化表面积: 67.46 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.1
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 3