3-chloro-6-methyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 655280
• 分子式: C18H19ClN4OS
• 平均质量: 374.88766
• 单一同位素质量: 374.09680993
• SMILES: c12n(nc(c1Cl)C(=O)NCCSCc1c(C)cccc1)cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C18H19ClN4OS/c1-12-9-21-17-15(19)16(22-23(17)10-12)18(24)20-7-8-25-11-14-6-4-3-5-13(14)2/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,24)
• InChIKey: DVCXIHLDSIHDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-6-methyl-N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-6-methyl-N-{2-[(2-methylbenzyl)thio]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.182636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.15709
• LogD (pH = 7.4): 4.1570277
• Log P: 4.157091
• 摩尔折射率: 114.0516 cm^3
• 极化性: 38.882393 Å^3
• 极化表面积: 59.29 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: 1
• Log P: 2.33
• LOG S: -3.92
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6