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

• ChemBase编号: 588495
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1(nc(cc1C)C)C1CN(CC(=O)Nc2cc(cc(c2)OC)OC)CC1
• Canonical SMILES: COc1cc(NC(=O)CN2CCC(C2)n2nc(cc2C)C)cc(c1)OC
• InChI: InChI=1S/C19H26N4O3/c1-13-7-14(2)23(21-13)16-5-6-22(11-16)12-19(24)20-15-8-17(25-3)10-18(9-15)26-4/h7-10,16H,5-6,11-12H2,1-4H3,(H,20,24)
• InChIKey: QJKWWZIVQOOUGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.831315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16580357
• LogD (pH = 7.4): 1.1641566
• Log P: 1.2958264
• 摩尔折射率: 112.5766 cm^3
• 极化性: 38.26505 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6