N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

• ChemBase编号: 650765
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(Sc2c(NC(=O)CC3=CCNCC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(C)n[nH]c1C)CC1=CCNCC1
• InChI: InChI=1S/C18H22N4OS/c1-12-18(13(2)22-21-12)24-16-6-4-3-5-15(16)20-17(23)11-14-7-9-19-10-8-14/h3-7,19H,8-11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: QVDFYBRTADGOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.837346
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1093814
• LogD (pH = 7.4): -0.086121716
• Log P: 2.0773284
• 摩尔折射率: 102.7364 cm^3
• 极化性: 37.94292 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.45
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5