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

• ChemBase编号: 518886
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H22N4OS/c19-14(17-6-8-20-9-7-17)3-2-12-10-13-11-15-4-1-5-18(13)16-12/h10,15H,1-9,11H2
• InChIKey: PSCNMPNPZNBCDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 2-[3-oxo-3-(4-thiomorpholinyl)propyl]-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: 1
• LogD (pH = 5.5): -3.1701443
• LogD (pH = 7.4): -1.5487181
• Log P: -0.27430817
• 摩尔折射率: 93.4438 cm^3
• 极化性: 31.65415 Å^3
• 极化表面积: 50.16 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: 1
• Log P: -0.23
• LOG S: -2.46
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3