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

• ChemBase编号: 623089
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)Cc1onc(c1)C)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-14-10-17(28-23-14)12-19(26)24-8-5-9-25-16(13-24)11-18(22-25)20(27)21-15-6-3-2-4-7-15/h2-4,6-7,10-11H,5,8-9,12-13H2,1H3,(H,21,27)
• InChIKey: HAPJFUPBBGYWKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.552907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1058192
• LogD (pH = 7.4): 1.1058216
• Log P: 1.1058246
• 摩尔折射率: 116.3436 cm^3
• 极化性: 38.662228 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.44
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4