1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 614738
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: FC(n1ccc(n1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2)F
• InChI: InChI=1S/C19H22F2N4O/c20-19(21)25-8-7-17(22-25)18(26)24-11-9-23(10-12-24)16-6-5-14-3-1-2-4-15(14)13-16/h1-4,7-8,16,19H,5-6,9-13H2
• InChIKey: RWKQRPXJKPNZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-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): 1.4509535
• LogD (pH = 7.4): 3.077109
• Log P: 3.416185
• 摩尔折射率: 106.4686 cm^3
• 极化性: 35.51812 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: 1.17
• LOG S: -2.83
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3