2-{4-[(dimethylamino)methyl]phenyl}-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 504886
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(NC(=O)N2C(c3ccc(CN(C)C)cc3)CCC2)cc(nn1C)C(C)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1C(=O)Nc1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C21H31N5O/c1-15(2)18-13-20(25(5)23-18)22-21(27)26-12-6-7-19(26)17-10-8-16(9-11-17)14-24(3)4/h8-11,13,15,19H,6-7,12,14H2,1-5H3,(H,22,27)
• InChIKey: IUMBFLLGXVDXON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(dimethylamino)methyl]phenyl}-N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-{4-[(dimethylamino)methyl]phenyl}-N-(5-isopropyl-2-methylpyrazol-3-yl)pyrrolidine-1-carboxamide
• 别名: 2-{4-[(dimethylamino)methyl]phenyl}-N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.210591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19097266
• LogD (pH = 7.4): 1.8216064
• Log P: 3.3482406
• 摩尔折射率: 121.7072 cm^3
• 极化性: 41.79265 Å^3
• 极化表面积: 53.4 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: 2.64
• LOG S: -4.15
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5