1-(5-chloropyridin-2-yl)-4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 425337
• 分子式: C24H24ClN5O
• 平均质量: 433.93326
• 单一同位素质量: 433.16693809
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C24H24ClN5O/c1-31-22-6-4-17-12-19(3-2-18(17)13-22)24-20(14-27-28-24)16-29-8-10-30(11-9-29)23-7-5-21(25)15-26-23/h2-7,12-15H,8-11,16H2,1H3,(H,27,28)
• InChIKey: VJZLRXZGTUFXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.460045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6662354
• LogD (pH = 7.4): 4.3590345
• Log P: 4.8027773
• 摩尔折射率: 125.4757 cm^3
• 极化性: 49.842823 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.31
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4