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

• ChemBase编号: 828930
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C19H26N4O/c1-13-4-5-14(2)18(8-13)19-17(10-21-22-19)12-23-7-6-16(11-23)9-20-15(3)24/h4-5,8,10,16H,6-7,9,11-12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: DWLYQIDWKAGONB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.465026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7795183
• LogD (pH = 7.4): 0.8589469
• Log P: 2.3663583
• 摩尔折射率: 98.0785 cm^3
• 极化性: 38.370667 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.74
• LOG S: -3.07
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5