2-(5-methyl-1H-pyrazol-1-yl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 645434
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)Cn2nccc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)Cn1nccc1C
• InChI: InChI=1S/C20H24N6O/c1-16-6-8-23-26(16)15-19(27)24-10-3-5-18(14-24)20-22-9-11-25(20)13-17-4-2-7-21-12-17/h2,4,6-9,11-12,18H,3,5,10,13-15H2,1H3
• InChIKey: BGNYJKOOERCHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 3-[(2-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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): 0.06459652
• LogD (pH = 7.4): 0.85050666
• Log P: 0.87974113
• 摩尔折射率: 114.2014 cm^3
• 极化性: 39.137295 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: 0.75
• LOG S: -1.2
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5