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

• ChemBase编号: 467184
• 分子式: C19H21ClN6
• 平均质量: 368.86324
• 单一同位素质量: 368.15162238
• SMILES: c1(N2CCN(Cc3c(Cn4nccc4)cccc3)CC2)ncc(cn1)Cl
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H21ClN6/c20-18-12-21-19(22-13-18)25-10-8-24(9-11-25)14-16-4-1-2-5-17(16)15-26-7-3-6-23-26/h1-7,12-13H,8-11,14-15H2
• InChIKey: PSXCZJUDOXVCPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(4-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-chloro-2-(4-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrimidine
• 别名: 5-chloro-2-{4-[2-(1H-pyrazol-1-ylmethyl)benzyl]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): 1.2143601
• LogD (pH = 7.4): 2.833938
• Log P: 3.164536
• 摩尔折射率: 116.0804 cm^3
• 极化性: 39.324177 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.74
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5