1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-(4-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 613373
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(c1c(n[nH]c1)CC)N1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCN(CC1C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H24N4O2/c1-4-17-16(11-19-20-17)18(23)22-10-9-21(12-13(22)2)14-5-7-15(24-3)8-6-14/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,19,20)
• InChIKey: MASZROAJNAGHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-(4-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-(4-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-4-(4-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• Acid pKa: 11.500316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3848562
• LogD (pH = 7.4): 2.404185
• Log P: 2.4044719
• 摩尔折射率: 95.2662 cm^3
• 极化性: 35.314213 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.83
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4