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

• ChemBase编号: 858164
• 分子式: C19H21ClN6
• 平均质量: 368.86324
• 单一同位素质量: 368.15162238
• SMILES: n1(ncc(c1)CN1CCN(c2ncc(cn2)Cl)CC1)c1cc(ccc1)C
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C19H21ClN6/c1-15-3-2-4-18(9-15)26-14-16(10-23-26)13-24-5-7-25(8-6-24)19-21-11-17(20)12-22-19/h2-4,9-12,14H,5-8,13H2,1H3
• InChIKey: YVHFWGYSTCYUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-chloro-2-(4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 5-chloro-2-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3436654
• LogD (pH = 7.4): 3.5244284
• Log P: 3.6114426
• 摩尔折射率: 105.9673 cm^3
• 极化性: 39.999493 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.36
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4