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

• ChemBase编号: 860579
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(C2CN(C(=O)CCc3n[nH]c(c3C)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H27N5O/c1-4-22-11-9-19-18(22)15-6-5-10-23(12-15)17(24)8-7-16-13(2)14(3)20-21-16/h9,11,15H,4-8,10,12H2,1-3H3,(H,20,21)
• InChIKey: MCSWKZJFEQRTTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9286834
• LogD (pH = 7.4): 1.5686886
• Log P: 1.5977433
• 摩尔折射率: 95.7197 cm^3
• 极化性: 35.887753 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.69
• LOG S: -3.05
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5