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

• ChemBase编号: 320771
• 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)NC(=O)c1ccc(CN2C(c3onc(c3)C)CCC2)cc1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1ccc(cc1)C(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-12-20(25(3)23-14)22-21(27)17-8-6-16(7-9-17)13-26-10-4-5-18(26)19-11-15(2)24-28-19/h6-9,11-12,18H,4-5,10,13H2,1-3H3,(H,22,27)
• InChIKey: FCUUMUAICQOTBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15096389
• LogD (pH = 7.4): 1.6064246
• Log P: 2.261003
• 摩尔折射率: 120.6172 cm^3
• 极化性: 40.611523 Å^3
• 极化表面积: 76.19 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.6
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5