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

• ChemBase编号: 338581
• 分子式: C19H21ClN6
• 平均质量: 368.86324
• 单一同位素质量: 368.15162238
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C19H21ClN6/c1-24-13-16(18(23-24)15-4-2-5-17(20)12-15)14-25-8-10-26(11-9-25)19-21-6-3-7-22-19/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: VBTMUYGZPSOTBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[3-(3-chlorophenyl)-1-methyl-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): 1.5882126
• LogD (pH = 7.4): 3.1773734
• Log P: 3.4731386
• 摩尔折射率: 116.232 cm^3
• 极化性: 40.654976 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.96
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4