3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide

• ChemBase编号: 698720
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)NC2CC(=O)N(C2)C)ccc1
• Canonical SMILES: O=C1CC(CN1C)NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H22N4O2/c1-12-7-13(2)22(20-12)10-14-5-4-6-15(8-14)18(24)19-16-9-17(23)21(3)11-16/h4-8,16H,9-11H2,1-3H3,(H,19,24)
• InChIKey: GBPBCGKTOIGEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1-methyl-5-oxo-3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.991334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7717064
• LogD (pH = 7.4): 0.7744396
• Log P: 0.77447456
• 摩尔折射率: 103.3911 cm^3
• 极化性: 34.544636 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.65
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4