2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 500329
• 分子式: C17H24ClN5O
• 平均质量: 349.85836
• 单一同位素质量: 349.16693809
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)Cn1nc(c(c1)Cl)C
• InChI: InChI=1S/C17H24ClN5O/c1-13-16(18)11-22(20-13)12-17(24)23-8-4-3-5-15(23)6-9-21-10-7-19-14(21)2/h7,10-11,15H,3-6,8-9,12H2,1-2H3
• InChIKey: HXJOSRIPWAJLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2419886
• LogD (pH = 7.4): 1.0100521
• Log P: 1.2549981
• 摩尔折射率: 105.1167 cm^3
• 极化性: 36.056847 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.57
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5