2-(3-methyl-1,2-oxazol-5-yl)-N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 838747
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(c1)C)Nc1cc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C21H25N5O2/c1-14(2)17-13-20(26(23-17)16-8-5-4-6-9-16)22-21(27)25-11-7-10-18(25)19-12-15(3)24-28-19/h4-6,8-9,12-14,18H,7,10-11H2,1-3H3,(H,22,27)
• InChIKey: TZCHODLGVBBWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: N-(5-isopropyl-2-phenylpyrazol-3-yl)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
• 别名: N-(3-isopropyl-1-phenyl-1H-pyrazol-5-yl)-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.8765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.480574
• LogD (pH = 7.4): 3.4807158
• Log P: 3.4807189
• 摩尔折射率: 108.5338 cm^3
• 极化性: 40.99845 Å^3
• 极化表面积: 76.19 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: 3.14
• LOG S: -4.65
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4