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

• ChemBase编号: 754701
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(noc1CCNC(=O)CCc1nn2c(c1)CNCCC2)c1cnccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H23N7O2/c27-17(5-4-15-11-16-13-21-8-2-10-26(16)24-15)22-9-6-18-23-19(25-28-18)14-3-1-7-20-12-14/h1,3,7,11-12,21H,2,4-6,8-10,13H2,(H,22,27)
• InChIKey: ZHDPXEPRXQZSHP-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-{2-[3-(pyridin-3-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-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• 别名: N-{2-[3-(3-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: 15.081986
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8745394
• LogD (pH = 7.4): -1.1958461
• Log P: 0.07976346
• 摩尔折射率: 125.6963 cm^3
• 极化性: 39.74289 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.16
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 7