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

• ChemBase编号: 411895
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C20H24N6O/c1-15-18(14-24(2)23-15)20(27)26-9-4-6-17(13-26)19-22-8-10-25(19)12-16-5-3-7-21-11-16/h3,5,7-8,10-11,14,17H,4,6,9,12-13H2,1-2H3
• InChIKey: CCSMFDYFSFABLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17618537
• LogD (pH = 7.4): 0.9619176
• Log P: 0.99114954
• 摩尔折射率: 114.8148 cm^3
• 极化性: 38.84861 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -1.65
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4