3-({2-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 696822
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C20H24N6O/c1-15-11-18(24(2)23-15)20(27)26-9-4-6-17(14-26)19-22-8-10-25(19)13-16-5-3-7-21-12-16/h3,5,7-8,10-12,17H,4,6,9,13-14H2,1-2H3
• InChIKey: ONWAEPQPKFXSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(1,3-dimethyl-1H-pyrazol-5-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): 0.09621065
• LogD (pH = 7.4): 0.881919
• Log P: 0.9111507
• 摩尔折射率: 114.6923 cm^3
• 极化性: 38.85005 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: -0.88
• LOG S: -1.12
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4