N-[(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 847527
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(C1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C19H26N4O/c1-14-9-15(2)18(19(10-14)23-7-4-6-21-23)13-22-8-5-17(12-22)11-20-16(3)24/h4,6-7,9-10,17H,5,8,11-13H2,1-3H3,(H,20,24)
• InChIKey: ABPONSSVOFVDTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: N-({1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.759337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.217672
• LogD (pH = 7.4): 0.19675393
• Log P: 2.114917
• 摩尔折射率: 97.9886 cm^3
• 极化性: 37.679157 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

Provided by Chembridge

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