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

• ChemBase编号: 398325
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H26N4O/c1-15-19(14-22(2)21-15)20(25)24-11-9-23(10-12-24)18-8-7-16-5-3-4-6-17(16)13-18/h3-6,14,18H,7-13H2,1-2H3
• InChIKey: ALVFPVIQLMWOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(1,3-dimethylpyrazole-4-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(1,3-dimethyl-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): 0.19399029
• LogD (pH = 7.4): 1.8513685
• Log P: 2.2349467
• 摩尔折射率: 111.4232 cm^3
• 极化性: 37.73665 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: 1.75
• LOG S: -3.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2