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

• ChemBase编号: 639685
• 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)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c1-21-14-17(13-20-21)19(24)23-10-8-22(9-11-23)18-7-6-15-4-2-3-5-16(15)12-18/h2-5,13-14,18H,6-12H2,1H3
• InChIKey: UIPCUQUVVNERCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(1-methylpyrazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(1-methyl-1H-pyrazol-4-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): 0.060728606
• LogD (pH = 7.4): 1.7187951
• Log P: 2.1035764
• 摩尔折射率: 106.8317 cm^3
• 极化性: 35.975018 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.29
• LOG S: -2.67
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2