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

• ChemBase编号: 409584
• 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(c2ncccn2)CC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCN(CC1)c1ncccn1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H26N6O/c1-29-18-21(19-30-14-16-31(17-15-30)25-26-12-5-13-27-25)24(28-29)20-8-10-23(11-9-20)32-22-6-3-2-4-7-22/h2-13,18H,14-17,19H2,1H3
• InChIKey: IWUJNGBMTQSLIS-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)pyrimidine
• IUPAC传统名: 2-(4-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4851606
• LogD (pH = 7.4): 4.0739803
• Log P: 4.369381
• 摩尔折射率: 137.668 cm^3
• 极化性: 49.145916 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: -4.95
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6