3-[(2-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase编号: 787114
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c(n(nc1)C)C)CN1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: Cc1c(cnn1C)CN1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H26N6/c1-16-19(12-23-24(16)2)15-25-9-4-6-18(14-25)20-22-8-10-26(20)13-17-5-3-7-21-11-17/h3,5,7-8,10-12,18H,4,6,9,13-15H2,1-2H3
• InChIKey: LQUULIPGZZLYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(2-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}imidazol-1-yl)methyl]pyridine
• 别名: 3-[(2-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]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): -1.8494046
• LogD (pH = 7.4): 0.34127212
• Log P: 1.7027451
• 摩尔折射率: 115.0439 cm^3
• 极化性: 39.29006 Å^3
• 极化表面积: 51.77 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: 0.69
• LOG S: -0.04
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5