1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-3-yl)piperazine

• ChemBase编号: 366282
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCN(CC1)C1CNCC1)C
• InChI: InChI=1S/C20H29N5/c1-15-3-4-16(2)19(11-15)20-17(12-22-23-20)14-24-7-9-25(10-8-24)18-5-6-21-13-18/h3-4,11-12,18,21H,5-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: DICINTIOMJWEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• Acid pKa: 14.486712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.902859
• LogD (pH = 7.4): -0.9161175
• Log P: 2.7096632
• 摩尔折射率: 104.4758 cm^3
• 极化性: 41.372704 Å^3
• 极化表面积: 47.19 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -1.83
• 极化表面积: 47.19 Å^2
• 可自由旋转的化学键: 4