3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

• ChemBase编号: 458062
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(noc1C(NC(=O)CCc1nn2c(c1)CNCCC2)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1onc(n1)c1ccccn1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N7O2/c1-13(19-23-18(25-28-19)16-5-2-3-9-21-16)22-17(27)7-6-14-11-15-12-20-8-4-10-26(15)24-14/h2-3,5,9,11,13,20H,4,6-8,10,12H2,1H3,(H,22,27)
• InChIKey: XCPRTVOMXGDTAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• 别名: N-{1-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.411901
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1479213
• LogD (pH = 7.4): -0.47494483
• Log P: 0.800592
• 摩尔折射率: 125.1188 cm^3
• 极化性: 39.74995 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.96
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 6