N-[(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 655591
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(CNC(=O)C)CC2)ccc1
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H26N4O/c1-14-9-15(2)23(21-14)19-6-4-5-17(10-19)12-22-8-7-18(13-22)11-20-16(3)24/h4-6,9-10,18H,7-8,11-13H2,1-3H3,(H,20,24)
• InChIKey: SRWRKPZSQZPIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: N-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• 极化性: 37.674046 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.920131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7756858
• LogD (pH = 7.4): -0.17472894
• Log P: 1.4190058
• 摩尔折射率: 97.6474 cm^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.97