4-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 372667
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)OC)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]cc1CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C18H24N4O4/c1-21-6-7-22(11-14(21)18(23)24)10-13-9-19-20-17(13)12-4-5-15(25-2)16(8-12)26-3/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,19,20)(H,23,24)
• InChIKey: QBRRNIVKQLZBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazine-2-carboxylic acid
• 别名: 4-{[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.37656203
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2564588
• LogD (pH = 7.4): -1.2677617
• Log P: -1.2552377
• 摩尔折射率: 97.8587 cm^3
• 极化性: 38.84366 Å^3
• 极化表面积: 90.92 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: 7
• 质子供体: 2
• Log P: 0.18
• LOG S: -4.05
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 6