4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 490542
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H32N4/c1-6-20-14-24(9-10-25(20)15(2)3)13-19-12-22-23-21(19)18-8-7-16(4)17(5)11-18/h7-8,11-12,15,20H,6,9-10,13-14H2,1-5H3,(H,22,23)
• InChIKey: DMQQWASBKKNCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-1-isopropylpiperazine
• 别名: 4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-ethyl-1-isopropylpiperazine

理论计算性质

JChem

• Acid pKa: 14.508237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4843676
• LogD (pH = 7.4): 2.8660347
• Log P: 4.838345
• 摩尔折射率: 107.295 cm^3
• 极化性: 42.443752 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.88
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5