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

• ChemBase编号: 824562
• 分子式: C14H18ClN5O
• 平均质量: 307.77862
• 单一同位素质量: 307.1199879
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cn1cc(c(n1)C)Cl
• InChI: InChI=1S/C14H18ClN5O/c1-10-12(15)8-20(18-10)9-13(21)19-6-2-11(3-7-19)14-16-4-5-17-14/h4-5,8,11H,2-3,6-7,9H2,1H3,(H,16,17)
• InChIKey: ZARMBTQUGIUGHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23918495
• LogD (pH = 7.4): 0.4839618
• Log P: 0.52921045
• 摩尔折射率: 91.2496 cm^3
• 极化性: 30.634155 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.41
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3