4-[(3-methylphenyl)sulfanyl]-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine

• ChemBase编号: 707571
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: c12c(cnn1cccn2)CN1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C19H22N4S/c1-15-4-2-5-18(12-15)24-17-6-10-22(11-7-17)14-16-13-21-23-9-3-8-20-19(16)23/h2-5,8-9,12-13,17H,6-7,10-11,14H2,1H3
• InChIKey: PWJHOWICGQACOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)sulfanyl]-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine
• IUPAC传统名: 4-[(3-methylphenyl)sulfanyl]-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidine
• 别名: 3-({4-[(3-methylphenyl)thio]piperidin-1-yl}methyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8517221
• LogD (pH = 7.4): 2.617991
• Log P: 3.3383346
• 摩尔折射率: 111.7358 cm^3
• 极化性: 38.646107 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.28
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4