2-[(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 592646
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C18H22N6O2S/c1-22-14-17(12-21-22)27(25,26)24-9-5-15(6-10-24)18-20-8-11-23(18)13-16-4-2-3-7-19-16/h2-4,7-8,11-12,14-15H,5-6,9-10,13H2,1H3
• InChIKey: HRXBWVHFNWFJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-({2-[1-(1-methylpyrazol-4-ylsulfonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-[(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21340986
• LogD (pH = 7.4): 0.51183444
• Log P: 0.5407343
• 摩尔折射率: 112.9346 cm^3
• 极化性: 39.56369 Å^3
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.27
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4