7-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 591348
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnc2n(c1C)ncc2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H22N4OS/c1-4-11-22(13-15-5-7-16(25-3)8-6-15)19(24)17-12-20-18-9-10-21-23(18)14(17)2/h5-10,12H,4,11,13H2,1-3H3
• InChIKey: CJHWTVKFXXVVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: 7-methyl-N-[4-(methylthio)benzyl]-N-propylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3825088
• LogD (pH = 7.4): 3.3825464
• Log P: 3.382547
• 摩尔折射率: 114.4392 cm^3
• 极化性: 38.826042 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: 3.0
• LOG S: -4.35
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 6