N-(1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide

• ChemBase编号: 768298
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CSC)C)NC(=O)c1cnccc1
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)c1cccnc1)C
• InChI: InChI=1S/C18H25N5OS/c1-14(13-25-2)22-10-6-16(7-11-22)23-17(5-9-20-23)21-18(24)15-4-3-8-19-12-15/h3-5,8-9,12,14,16H,6-7,10-11,13H2,1-2H3,(H,21,24)
• InChIKey: ZNPXWKCQLQQRQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6816968
• LogD (pH = 7.4): -0.17264462
• Log P: 1.6003596
• 摩尔折射率: 114.5871 cm^3
• 极化性: 39.202286 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.99
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5