(2-{2-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 492810
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C19H30N6O/c1-5-16-14(2)17(22-21-16)19(26)25-9-6-7-15(13-25)18-20-8-10-24(18)12-11-23(3)4/h8,10,15H,5-7,9,11-13H2,1-4H3,(H,21,22)
• InChIKey: WLANQJDOARWAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 摩尔折射率: 104.7078 cm^3
• 极化性: 39.048122 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.710143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9716165
• LogD (pH = 7.4): -0.016048927
• Log P: 1.5132757

Provided by Chembridge

• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.23