1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(naphthalen-2-yl)piperazine

• ChemBase编号: 785841
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(c2cc3c(cc2)cccc3)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)c1ccc2c(c1)cccc2)C)C
• InChI: InChI=1S/C23H28N4O/c1-17(2)14-20-16-22(25(3)24-20)23(28)27-12-10-26(11-13-27)21-9-8-18-6-4-5-7-19(18)15-21/h4-9,15-17H,10-14H2,1-3H3
• InChIKey: DDJRDLZDJQHLOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9064023
• LogD (pH = 7.4): 3.9102604
• Log P: 3.9103098
• 摩尔折射率: 125.0775 cm^3
• 极化性: 43.916 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: 2.49
• LOG S: -4.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4