3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 818174
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ccn1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H23N5O/c1-11-14(12(2)20-19-11)5-6-15(22)21-9-3-4-13(10-21)16-17-7-8-18-16/h7-8,13H,3-6,9-10H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: AYTKKPMORNPCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.866108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0018441996
• LogD (pH = 7.4): 0.7185222
• Log P: 0.7612921
• 摩尔折射率: 86.0485 cm^3
• 极化性: 32.288 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.18
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4