1-(1-propyl-1H-pyrazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 829314
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-2-11-25-20(9-10-22-25)21(26)24-14-12-23(13-15-24)19-8-7-17-5-3-4-6-18(17)16-19/h3-6,9-10,19H,2,7-8,11-16H2,1H3
• InChIKey: OWEMPIQKKKKPTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-propyl-1H-pyrazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(2-propylpyrazole-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84963894
• LogD (pH = 7.4): 2.511695
• Log P: 2.9029078
• 摩尔折射率: 115.9818 cm^3
• 极化性: 39.660805 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4