3-(4-methyl-1,3-thiazol-5-yl)-1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}propan-1-one

• ChemBase编号: 689013
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c12n(nc(c1)C)CCCN(C2)C(=O)CCc1c(ncs1)C
• Canonical SMILES: Cc1cc2n(n1)CCCN(C2)C(=O)CCc1scnc1C
• InChI: InChI=1S/C15H20N4OS/c1-11-8-13-9-18(6-3-7-19(13)17-11)15(20)5-4-14-12(2)16-10-21-14/h8,10H,3-7,9H2,1-2H3
• InChIKey: DEYNISMLJVYESB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70959705
• LogD (pH = 7.4): 0.71069986
• Log P: 0.7107139
• 摩尔折射率: 94.2016 cm^3
• 极化性: 31.419878 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3