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

• ChemBase编号: 762429
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)N2C(c3noc(c3)C)CCC2)cc1
• Canonical SMILES: Cc1onc(c1)C1CCCN1C(=O)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-11-15(2)26(23-14)13-17-6-8-18(9-7-17)22-21(27)25-10-4-5-20(25)19-12-16(3)28-24-19/h6-9,11-12,20H,4-5,10,13H2,1-3H3,(H,22,27)
• InChIKey: DWDBJYWEHASKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-2-(5-methylisoxazol-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.432437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.793064
• LogD (pH = 7.4): 2.7957976
• Log P: 2.7958329
• 摩尔折射率: 120.6167 cm^3
• 极化性: 40.174557 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: 1.72
• LOG S: -3.44
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4