2-(4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 415092
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H29N5O/c1-15-5-6-17(11-16(15)2)20-18(12-21-22-20)13-24-7-9-25(10-8-24)14-19(26)23(3)4/h5-6,11-12H,7-10,13-14H2,1-4H3,(H,21,22)
• InChIKey: YPKSJFWNGPGXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• 别名: 2-(4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.508236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15849487
• LogD (pH = 7.4): 1.8326294
• Log P: 2.2442575
• 摩尔折射率: 106.885 cm^3
• 极化性: 41.737965 Å^3
• 极化表面积: 55.47 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -1.33
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5