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

• ChemBase编号: 769241
• 分子式: C27H29N5O
• 平均质量: 439.55206
• 单一同位素质量: 439.23721057
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCN(CC1)Cc1cccnc1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C27H29N5O/c1-30-20-24(21-32-16-14-31(15-17-32)19-22-6-5-13-28-18-22)27(29-30)23-9-11-26(12-10-23)33-25-7-3-2-4-8-25/h2-13,18,20H,14-17,19,21H2,1H3
• InChIKey: FIVBJHJWUYKAEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8062629
• LogD (pH = 7.4): 3.567664
• Log P: 4.229786
• 摩尔折射率: 143.0149 cm^3
• 极化性: 52.308323 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 4.69
• LOG S: -3.03
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 7