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

• ChemBase编号: 688326
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H26N6O/c1-3-27-15-19(16(2)24-27)21(28)26-10-5-7-18(14-26)20-23-9-11-25(20)13-17-6-4-8-22-12-17/h4,6,8-9,11-12,15,18H,3,5,7,10,13-14H2,1-2H3
• InChIKey: LMNUPZPTWDXYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(1-ethyl-3-methylpyrazole-4-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}-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): 0.53300303
• LogD (pH = 7.4): 1.3187257
• Log P: 1.3479575
• 摩尔折射率: 119.5634 cm^3
• 极化性: 40.68712 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.2
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5