3-(propan-2-yl)-5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-4,5-dihydro-1,2-oxazole

• ChemBase编号: 382698
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)C1ON=C(C1)C(C)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-13(2)15-11-17(27-21-15)19(26)23-8-5-9-24-14(12-23)10-16(20-24)18(25)22-6-3-4-7-22/h10,13,17H,3-9,11-12H2,1-2H3
• InChIKey: CFUWRLFNSYFZKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 3-isopropyl-5-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-4,5-dihydro-1,2-oxazole
• 别名: 5-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 15.332514
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0534083
• LogD (pH = 7.4): 1.0563055
• Log P: 1.0563426
• 摩尔折射率: 111.6167 cm^3
• 极化性: 38.104874 Å^3
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.68
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 3