N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 449134
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1(ncc(c1)CN(C(=O)C1NC(=O)CC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)C1CCC(=O)N1)C
• InChI: InChI=1S/C17H20N4O3/c1-20(17(23)15-6-7-16(22)19-15)10-12-9-18-21(11-12)13-4-3-5-14(8-13)24-2/h3-5,8-9,11,15H,6-7,10H2,1-2H3,(H,19,22)
• InChIKey: FOLVBRBECQLBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-5-oxopyrrolidine-2-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-oxoprolinamide

理论计算性质

JChem

• Acid pKa: 11.125751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40332797
• LogD (pH = 7.4): 0.40328744
• Log P: 0.4033602
• 摩尔折射率: 89.1409 cm^3
• 极化性: 34.512196 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: -1.5
• LOG S: -1.62
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5