2-(3-methyl-1,2-oxazol-5-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}pyrrolidine-1-carboxamide

• ChemBase编号: 864663
• 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)Cc1cc(ccc1)C)NC(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)N1CCCC1c1onc(c1)C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-6-4-7-17(10-14)13-26-20(12-15(2)23-26)22-21(27)25-9-5-8-18(25)19-11-16(3)24-28-19/h4,6-7,10-12,18H,5,8-9,13H2,1-3H3,(H,22,27)
• InChIKey: ZBTLQFATGHTUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}pyrrolidine-1-carboxamide
• 别名: 2-(3-methylisoxazol-5-yl)-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1565075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8166425
• LogD (pH = 7.4): 2.817126
• Log P: 2.817133
• 摩尔折射率: 119.5279 cm^3
• 极化性: 40.177822 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: 2.39
• LOG S: -4.01
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4