2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 336197
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)Cn1nc(c(c1C)CC)C
• InChI: InChI=1S/C20H31N5O2/c1-5-18-15(2)22-25(16(18)3)14-19(26)23-9-6-17(7-10-23)20-21-8-11-24(20)12-13-27-4/h8,11,17H,5-7,9-10,12-14H2,1-4H3
• InChIKey: WDKLMBSYIXNKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-[1-(2-methoxyethyl)-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): 0.5848559
• LogD (pH = 7.4): 1.2298912
• Log P: 1.2594177
• 摩尔折射率: 117.1769 cm^3
• 极化性: 40.19209 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: 1.88
• LOG S: -3.53
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7