1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 491192
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCN(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-4-27-13-12-25-20(15-18(3)22-25)21(26)24-10-8-23(9-11-24)16-19-7-5-6-17(2)14-19/h5-7,14-15H,4,8-13,16H2,1-3H3
• InChIKey: OASNJIINWYEHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-(3-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7203502
• LogD (pH = 7.4): 2.0231395
• Log P: 2.1453161
• 摩尔折射率: 119.7982 cm^3
• 极化性: 41.076557 Å^3
• 极化表面积: 50.6 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: 1.1
• LOG S: -2.84
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7