1-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 469605
• 分子式: C19H25ClN4
• 平均质量: 344.8816
• 单一同位素质量: 344.1767745
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C19H25ClN4/c1-22-19(16-4-5-16)17(12-21-22)14-24-10-8-23(9-11-24)13-15-2-6-18(20)7-3-15/h2-3,6-7,12,16H,4-5,8-11,13-14H2,1H3
• InChIKey: JMMLXNWUADYAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]piperazine
• 别名: 1-(4-chlorobenzyl)-4-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98012495
• LogD (pH = 7.4): 2.679517
• Log P: 3.1414707
• 摩尔折射率: 111.3147 cm^3
• 极化性: 38.435642 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: 2.05
• LOG S: -2.46
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5