N-(3,5-dimethoxyphenyl)-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 647731
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(Cn2nccc2)CCC1)CC(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CN2CCCC2Cn2cccn2)cc(c1)OC
• InChI: InChI=1S/C18H24N4O3/c1-24-16-9-14(10-17(11-16)25-2)20-18(23)13-21-7-3-5-15(21)12-22-8-4-6-19-22/h4,6,8-11,15H,3,5,7,12-13H2,1-2H3,(H,20,23)
• InChIKey: XYKOOKIUYQHEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
• 别名: N-(3,5-dimethoxyphenyl)-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.831019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27807277
• LogD (pH = 7.4): 1.2454273
• Log P: 1.4822576
• 摩尔折射率: 107.48 cm^3
• 极化性: 36.58401 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.58
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7