1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 758187
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c1(c(n(nc1C)CC)C)CN1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCN(CC1)C1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H32N4/c1-4-26-18(3)22(17(2)23-26)16-24-11-13-25(14-12-24)21-10-9-19-7-5-6-8-20(19)15-21/h5-8,21H,4,9-16H2,1-3H3
• InChIKey: XTONPQHQIHXISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): 0.36190522
• LogD (pH = 7.4): 2.0474498
• Log P: 3.4347203
• 摩尔折射率: 120.9924 cm^3
• 极化性: 41.896927 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.23
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4