4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(phenylsulfanyl)ethyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 694925
• 分子式: C17H21N3S
• 平均质量: 299.43374
• 单一同位素质量: 299.14561869
• SMILES: c1(cn(nc1)C)C1=CCN(CC1)CCSc1ccccc1
• Canonical SMILES: Cn1ncc(c1)C1=CCN(CC1)CCSc1ccccc1
• InChI: InChI=1S/C17H21N3S/c1-19-14-16(13-18-19)15-7-9-20(10-8-15)11-12-21-17-5-3-2-4-6-17/h2-7,13-14H,8-12H2,1H3
• InChIKey: QMZVVFIZHJUMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(phenylsulfanyl)ethyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-1-[2-(phenylsulfanyl)ethyl]-3,6-dihydro-2H-pyridine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(phenylthio)ethyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3172261
• LogD (pH = 7.4): 2.0913765
• Log P: 2.9485326
• 摩尔折射率: 103.4242 cm^3
• 极化性: 35.08473 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.09
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5