4-(1H-pyrazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one

• ChemBase编号: 337084
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CCCn2nccc2)CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCCn1cccn1
• InChI: InChI=1S/C21H28N4O/c26-21(7-3-11-25-12-4-10-22-25)24-15-13-23(14-16-24)20-9-8-18-5-1-2-6-19(18)17-20/h1-2,4-6,10,12,20H,3,7-9,11,13-17H2
• InChIKey: IJTQDGIDQBRYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4-(pyrazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]butan-1-one
• 别名: 1-[4-(1H-pyrazol-1-yl)butanoyl]-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): 0.16212338
• LogD (pH = 7.4): 1.8954691
• Log P: 2.4496508
• 摩尔折射率: 115.1145 cm^3
• 极化性: 39.9534 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.04
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5