1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine

• ChemBase编号: 530885
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)cc(n[nH]1)C1CC1
• Canonical SMILES: CC1CN(CCN1C(=O)c1[nH]nc(c1)C1CC1)c1ccccc1C
• InChI: InChI=1S/C19H24N4O/c1-13-5-3-4-6-18(13)22-9-10-23(14(2)12-22)19(24)17-11-16(20-21-17)15-7-8-15/h3-6,11,14-15H,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: CTLNLQDEDKPVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-2-methyl-4-(2-methylphenyl)piperazine
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2-methyl-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.68153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0662568
• LogD (pH = 7.4): 3.0725076
• Log P: 3.074826
• 摩尔折射率: 96.494 cm^3
• 极化性: 35.66918 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.88
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3