1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 545626
• 分子式: C18H24ClFN4
• 平均质量: 350.8613632
• 单一同位素质量: 350.16735269
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)Cc1cccc(c1)F)Cl)C
• InChI: InChI=1S/C18H24ClFN4/c1-3-17-16(18(19)22(2)21-17)13-24-9-7-23(8-10-24)12-14-5-4-6-15(20)11-14/h4-6,11H,3,7-10,12-13H2,1-2H3
• InChIKey: BRVSPMRWQWQVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4438137
• LogD (pH = 7.4): 2.9694088
• Log P: 3.2077587
• 摩尔折射率: 108.4075 cm^3
• 极化性: 37.02603 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.75
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5