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

• ChemBase编号: 836733
• 分子式: C22H26ClN5O3
• 平均质量: 443.92654
• 单一同位素质量: 443.1724174
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C22H26ClN5O3/c1-29-18-10-15(11-19(30-2)22(18)31-3)21-16(12-25-26-21)14-27-6-8-28(9-7-27)20-5-4-17(23)13-24-20/h4-5,10-13H,6-9,14H2,1-3H3,(H,25,26)
• InChIKey: IQVDQJQNWVLEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• 别名: 1-(5-chloro-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): 1.6359694
• LogD (pH = 7.4): 3.2147446
• Log P: 3.497958
• 摩尔折射率: 121.9519 cm^3
• 极化性: 47.348434 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: 2.33
• LOG S: -4.04
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 4