4-(5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)morpholine

• ChemBase编号: 493443
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nn2c(c1)CN(Cc1cc(no1)C(C)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1onc(c1)C(C)C)N1CCOCC1
• InChI: InChI=1S/C19H27N5O3/c1-14(2)17-11-16(27-21-17)13-22-4-3-5-24-15(12-22)10-18(20-24)19(25)23-6-8-26-9-7-23/h10-11,14H,3-9,12-13H2,1-2H3
• InChIKey: VZBLTTGPZHLGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl)morpholine
• IUPAC传统名: 4-{5-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}morpholine
• 别名: 5-[(3-isopropylisoxazol-5-yl)methyl]-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3317939
• LogD (pH = 7.4): 0.98060673
• Log P: 1.0001928
• 摩尔折射率: 113.5773 cm^3
• 极化性: 38.30466 Å^3
• 极化表面积: 76.63 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: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.24
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 4