1-(pyridin-3-ylmethyl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 541490
• 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(Cc2cnccc2)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H29N5O3/c1-29-20-11-18(12-21(30-2)23(20)31-3)22-19(14-25-26-22)16-28-9-7-27(8-10-28)15-17-5-4-6-24-13-17/h4-6,11-14H,7-10,15-16H2,1-3H3,(H,25,26)
• InChIKey: QPRCGDXLMPIMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• 别名: 1-(3-pyridinylmethyl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.443787
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.19180435
• LogD (pH = 7.4): 1.5517334
• Log P: 2.1328087
• 摩尔折射率: 120.9477 cm^3
• 极化性: 47.706158 Å^3
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.84
• LOG S: -1.21
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 5