1-(6-methylpyridin-2-yl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 623774
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C23H29N5O3/c1-16-6-5-7-21(25-16)28-10-8-27(9-11-28)15-18-14-24-26-22(18)17-12-19(29-2)23(31-4)20(13-17)30-3/h5-7,12-14H,8-11,15H2,1-4H3,(H,24,26)
• InChIKey: CFUYFMUJTFNQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridin-2-yl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(6-methylpyridin-2-yl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• 别名: 1-(6-methyl-2-pyridinyl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.443786
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.21221821
• LogD (pH = 7.4): 2.649599
• Log P: 3.0252836
• 摩尔折射率: 121.7386 cm^3
• 极化性: 47.242386 Å^3
• 极化表面积: 75.74 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: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.86
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 4