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

• ChemBase编号: 494150
• 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)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C16H21ClN4/c1-12-16(17)14(19-18-12)10-21-9-8-20(2)15(11-21)13-6-4-3-5-7-13/h3-7,15H,8-11H2,1-2H3,(H,18,19)
• InChIKey: LGAXCYOZSCJNQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.07270217
• LogD (pH = 7.4): 1.8327125
• Log P: 2.5056024
• 摩尔折射率: 87.8948 cm^3
• 极化性: 33.75984 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.14
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3