3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide

• ChemBase编号: 747478
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: n12nc(cc1CNCC2)CNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCC2)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H22N4O3S/c23-18(20-11-13-9-14-12-19-4-5-22(14)21-13)3-8-26-15-1-2-16-17(10-15)25-7-6-24-16/h1-2,9-10,19H,3-8,11-12H2,(H,20,23)
• InChIKey: UTYNMBVOIQAAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• 别名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.804276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4117609
• LogD (pH = 7.4): 0.25656694
• Log P: 0.6831771
• 摩尔折射率: 111.4767 cm^3
• 极化性: 38.915913 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.38
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 6