N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 616482
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1noc(c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CNC(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C20H23N5O3/c1-24-7-4-8-25-16(13-24)11-18(22-25)20(26)21-12-15-10-19(28-23-15)14-5-3-6-17(9-14)27-2/h3,5-6,9-11H,4,7-8,12-13H2,1-2H3,(H,21,26)
• InChIKey: CFOPQXHHLAZKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-{[5-(3-methoxyphenyl)isoxazol-3-yl]methyl}-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.778008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3385853
• LogD (pH = 7.4): 1.0394721
• Log P: 1.1911509
• 摩尔折射率: 116.8904 cm^3
• 极化性: 40.7931 Å^3
• 极化表面积: 85.42 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.19
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5