3-[(2-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 728299
• 分子式: C19H24N6O2S
• 平均质量: 400.49786
• 单一同位素质量: 400.16814504
• SMILES: S(=O)(=O)(c1c(nn(c1)C)C)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: Cn1nc(c(c1)S(=O)(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C19H24N6O2S/c1-15-18(14-23(2)22-15)28(26,27)25-9-4-6-17(13-25)19-21-8-10-24(19)12-16-5-3-7-20-11-16/h3,5,7-8,10-11,14,17H,4,6,9,12-13H2,1-2H3
• InChIKey: NIGLLKPDHWKJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 3-({2-[1-(1,3-dimethylpyrazol-4-ylsulfonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-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): -0.06793684
• LogD (pH = 7.4): 0.7173514
• Log P: 0.74654007
• 摩尔折射率: 117.8943 cm^3
• 极化性: 41.31961 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: 0.81
• LOG S: -1.51
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4