N-({1-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 712363
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(c1n(ncc1)CC)N1CC(CNC(=O)c2cnccc2)CCC1
• Canonical SMILES: CCn1nccc1S(=O)(=O)N1CCCC(C1)CNC(=O)c1cccnc1
• InChI: InChI=1S/C17H23N5O3S/c1-2-22-16(7-9-20-22)26(24,25)21-10-4-5-14(13-21)11-19-17(23)15-6-3-8-18-12-15/h3,6-9,12,14H,2,4-5,10-11,13H2,1H3,(H,19,23)
• InChIKey: LEYGLFHWUIODMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-ethylpyrazol-3-ylsulfonyl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-({1-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]piperidin-3-yl}methyl)nicotinamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.06416375
• LogD (pH = 7.4): 0.069206715
• Log P: 0.069271624
• 摩尔折射率: 108.973 cm^3
• 极化性: 37.946236 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.843123
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 0.22
• LOG S: -3.45
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5