(2-{2-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 832031
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C18H28N6O/c1-4-24-16(7-8-20-24)18(25)23-10-5-6-15(14-23)17-19-9-11-22(17)13-12-21(2)3/h7-9,11,15H,4-6,10,12-14H2,1-3H3
• InChIKey: LPBGDTDOJFTFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(1-ethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8363633
• LogD (pH = 7.4): -0.8808769
• Log P: 0.6484323
• 摩尔折射率: 110.4128 cm^3
• 极化性: 37.28504 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.22
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 6