methyl 4-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 645809
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCN(C(C1)(C)C)c1ccccc1OC
• InChI: InChI=1S/C19H26N4O3/c1-19(2)13-22(12-14-11-20-21-17(14)18(24)26-4)9-10-23(19)15-7-5-6-8-16(15)25-3/h5-8,11H,9-10,12-13H2,1-4H3,(H,20,21)
• InChIKey: GQBWQDPHSCLBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4743719
• LogD (pH = 7.4): 2.6080027
• Log P: 2.685874
• 摩尔折射率: 102.0102 cm^3
• 极化性: 38.516968 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.71
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6