1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-methyl-4-phenylpiperazine

• ChemBase编号: 543228
• 分子式: C16H21ClN4
• 平均质量: 304.81774
• 单一同位素质量: 304.14547437
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C(CN(CC1)c1ccccc1)C
• Canonical SMILES: CC1CN(CCN1Cc1[nH]nc(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C16H21ClN4/c1-12-10-21(14-6-4-3-5-7-14)9-8-20(12)11-15-16(17)13(2)18-19-15/h3-7,12H,8-11H2,1-2H3,(H,18,19)
• InChIKey: PTKVUMOYSSNUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-methyl-4-phenylpiperazine
• IUPAC传统名: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-2-methyl-4-phenylpiperazine
• 别名: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-2-methyl-4-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 13.743105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1381023
• LogD (pH = 7.4): 2.9934187
• Log P: 3.0290573
• 摩尔折射率: 88.5293 cm^3
• 极化性: 33.376453 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.23
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3