2-(4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 395152
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C25H26N6O/c1-29-18-21(19-30-13-15-31(16-14-30)24-17-26-11-12-27-24)25(28-29)20-7-9-23(10-8-20)32-22-5-3-2-4-6-22/h2-12,17-18H,13-16,19H2,1H3
• InChIKey: KQFFWXZZYCWWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8644979
• LogD (pH = 7.4): 3.4650083
• Log P: 3.773218
• 摩尔折射率: 137.0574 cm^3
• 极化性: 49.14253 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.64
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6