N-ethyl-2,7-dimethyl-N-[2-(phenylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 466330
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N(CCSc1ccccc1)CC)C
• Canonical SMILES: CCN(C(=O)c1cc(C)n2c(n1)cc(n2)C)CCSc1ccccc1
• InChI: InChI=1S/C19H22N4OS/c1-4-22(10-11-25-16-8-6-5-7-9-16)19(24)17-13-15(3)23-18(20-17)12-14(2)21-23/h5-9,12-13H,4,10-11H2,1-3H3
• InChIKey: HUMJKLJPZVFBIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,7-dimethyl-N-[2-(phenylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-2,7-dimethyl-N-[2-(phenylsulfanyl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-ethyl-2,7-dimethyl-N-[2-(phenylthio)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1946187
• LogD (pH = 7.4): 3.1948051
• Log P: 3.1948073
• 摩尔折射率: 113.8143 cm^3
• 极化性: 38.755863 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.24
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6