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

• ChemBase编号: 712239
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCNc1cccnc1
• InChI: InChI=1S/C17H24N6O/c24-17(21-9-8-20-15-3-1-6-18-12-15)5-4-14-11-16-13-19-7-2-10-23(16)22-14/h1,3,6,11-12,19-20H,2,4-5,7-10,13H2,(H,21,24)
• InChIKey: RXHMQOHAZFHQRO-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-[(pyridin-3-yl)amino]ethyl}propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[2-(pyridin-3-ylamino)ethyl]propanamide
• 别名: N-[2-(3-pyridinylamino)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: 15.453255
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.9746423
• LogD (pH = 7.4): -2.082109
• Log P: -0.8023164
• 摩尔折射率: 105.3129 cm^3
• 极化性: 35.472492 Å^3
• 极化表面积: 83.87 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: 4
• 质子供体: 3
• Log P: -2.03
• LOG S: -1.17
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 7