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

• ChemBase编号: 407777
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c1-14-12-18(21-20-14)19(24)23-10-8-22(9-11-23)17-7-6-15-4-2-3-5-16(15)13-17/h2-5,12,17H,6-11,13H2,1H3,(H,20,21)
• InChIKey: ZYUQQJXHYZSFSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.027646963
• LogD (pH = 7.4): 1.6351162
• Log P: 2.0312717
• 摩尔折射率: 96.0847 cm^3
• 极化性: 35.977165 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.66
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2