1-(3,4-dichlorophenyl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine

• ChemBase编号: 631021
• 分子式: C18H20Cl2N4O
• 平均质量: 379.2836
• 单一同位素质量: 378.10141664
• SMILES: C1(C(=O)N2CCN(c3cc(c(cc3)Cl)Cl)CC2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H20Cl2N4O/c19-15-3-2-14(12-16(15)20)22-8-10-23(11-9-22)17(25)18(4-5-18)13-24-7-1-6-21-24/h1-3,6-7,12H,4-5,8-11,13H2
• InChIKey: ZUYFFGLXKKUNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dichlorophenyl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine
• IUPAC传统名: 1-(3,4-dichlorophenyl)-4-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperazine
• 别名: 1-(3,4-dichlorophenyl)-4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.337966
• LogD (pH = 7.4): 3.3381133
• Log P: 3.3381152
• 摩尔折射率: 110.7925 cm^3
• 极化性: 37.995193 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4