3-(5-methyl-1H-pyrazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 569428
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(nccc1C)CCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)CCn1nccc1C
• InChI: InChI=1S/C21H28N4O/c1-17-8-10-22-25(17)11-9-21(26)24-14-12-23(13-15-24)20-7-6-18-4-2-3-5-19(18)16-20/h2-5,8,10,20H,6-7,9,11-16H2,1H3
• InChIKey: HBSZSSMZDOFTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-pyrazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methylpyrazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-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): 0.072775826
• LogD (pH = 7.4): 1.8063664
• Log P: 2.3605509
• 摩尔折射率: 115.5092 cm^3
• 极化性: 39.8737 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: 2.91
• LOG S: -4.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4