3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 823009
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc(c3ocnc3)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C19H21N5O2/c1-13-8-14(2)24(22-13)17-6-7-23(11-17)19(25)21-16-5-3-4-15(9-16)18-10-20-12-26-18/h3-5,8-10,12,17H,6-7,11H2,1-2H3,(H,21,25)
• InChIKey: YGIYTVOKCAMVAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.155006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3398204
• LogD (pH = 7.4): 1.3425592
• Log P: 1.342595
• 摩尔折射率: 110.4144 cm^3
• 极化性: 37.99737 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.08
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3