1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 379088
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)n(nc(c1)C(C)C)CC
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-6-25-19(13-17(22-25)15(2)3)21(26)24-12-11-23(14-16(24)4)18-9-7-8-10-20(18)27-5/h7-10,13,15-16H,6,11-12,14H2,1-5H3
• InChIKey: WCLDDVJWWGKUCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3475165
• LogD (pH = 7.4): 3.3479378
• Log P: 3.3479433
• 摩尔折射率: 119.6828 cm^3
• 极化性: 40.755714 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.4
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5