2-(methylsulfanyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 630202
• 分子式: C13H17N5OS2
• 平均质量: 323.43698
• 单一同位素质量: 323.08745219
• SMILES: c1(nc(sc1)SC)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C13H17N5OS2/c1-20-13-16-11(8-21-13)12(19)15-6-9-5-10-7-14-3-2-4-18(10)17-9/h5,8,14H,2-4,6-7H2,1H3,(H,15,19)
• InChIKey: PWQHMZUMJXETTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3-thiazole-4-carboxamide
• 别名: 2-(methylthio)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.064839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8802981
• LogD (pH = 7.4): -0.25179833
• Log P: 1.0052623
• 摩尔折射率: 96.1174 cm^3
• 极化性: 32.247257 Å^3

Provided by Chembridge

• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.86