1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 517060
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12n(nc(c1)C)CCCN(C2)C(=O)CCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-14-12-16-13-23(10-5-11-24(16)21-14)18(25)9-8-17-20-19(22-26-17)15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13H2,1H3
• InChIKey: HGERZTLFDFPTBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 2-methyl-5-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8751459
• LogD (pH = 7.4): 1.8759195
• Log P: 1.8759294
• 摩尔折射率: 119.9162 cm^3
• 极化性: 37.252403 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.48
• LOG S: -3.88
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4