3-(4-chloro-1H-pyrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 399395
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C18H23ClN4O/c1-14-5-3-4-6-17(14)21-9-10-23(15(2)12-21)18(24)7-8-22-13-16(19)11-20-22/h3-6,11,13,15H,7-10,12H2,1-2H3
• InChIKey: CPBWPNMCEZBHKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.020287
• LogD (pH = 7.4): 3.0286841
• Log P: 3.0287924
• 摩尔折射率: 108.1744 cm^3
• 极化性: 36.751858 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: 3.09
• LOG S: -4.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4