2-chloro-N-(1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 761367
• 分子式: C19H25ClN4OS
• 平均质量: 392.946
• 单一同位素质量: 392.14376012
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CSC)C)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C19H25ClN4OS/c1-14(13-26-2)23-11-8-15(9-12-23)24-18(7-10-21-24)22-19(25)16-5-3-4-6-17(16)20/h3-7,10,14-15H,8-9,11-13H2,1-2H3,(H,22,25)
• InChIKey: RYJHDHRRAWVDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 2-chloro-N-(2-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: 2-chloro-N-(1-{1-[1-methyl-2-(methylthio)ethyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.209979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14389662
• LogD (pH = 7.4): 1.6491206
• Log P: 3.4220767
• 摩尔折射率: 121.5488 cm^3
• 极化性: 41.984295 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5