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

• ChemBase编号: 617307
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(CC(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)nccc1C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Cn1nccc1C
• InChI: InChI=1S/C20H26N4O/c1-16-8-9-21-24(16)15-20(25)23-12-10-22(11-13-23)19-7-6-17-4-2-3-5-18(17)14-19/h2-5,8-9,19H,6-7,10-15H2,1H3
• InChIKey: NBXJNVMTBHDDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethanone
• 别名: 1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-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): -0.0894819
• LogD (pH = 7.4): 1.6251599
• Log P: 2.1235383
• 摩尔折射率: 110.8098 cm^3
• 极化性: 38.030434 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.01
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3