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

• ChemBase编号: 673922
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-23-13-17(11-22-23)19(26)25-8-3-5-16(14-25)18-21-7-9-24(18)12-15-4-2-6-20-10-15/h2,4,6-7,9-11,13,16H,3,5,8,12,14H2,1H3
• InChIKey: ARNULVDITWYUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(1-methyl-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): 0.044945892
• LogD (pH = 7.4): 0.83054906
• Log P: 0.8597794
• 摩尔折射率: 110.2233 cm^3
• 极化性: 37.08934 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: -0.72
• LOG S: -1.15
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4