1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 370884
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCCC(C1)c1nccn1CC)C
• InChI: InChI=1S/C19H29N5O2/c1-4-22-10-8-20-18(22)16-7-6-9-23(14-16)19(25)17-13-15(3)21-24(17)11-12-26-5-2/h8,10,13,16H,4-7,9,11-12,14H2,1-3H3
• InChIKey: DRMBSSUMHQIIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-3-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-3-(1-ethylimidazol-2-yl)piperidine
• 别名: 1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-3-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4020654
• LogD (pH = 7.4): 1.0419377
• Log P: 1.0709904
• 摩尔折射率: 112.7773 cm^3
• 极化性: 38.225227 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.05
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7