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

• ChemBase编号: 450822
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H21N5O2/c1-23-16-6-4-13(10-18-16)19-15(22)5-3-12-9-14-11-17-7-2-8-21(14)20-12/h4,6,9-10,17H,2-3,5,7-8,11H2,1H3,(H,19,22)
• InChIKey: RJFBNANRPDGOOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxypyridin-3-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-(6-methoxypyridin-3-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-(6-methoxy-3-pyridinyl)-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: 13.099301
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5184484
• LogD (pH = 7.4): -0.8968728
• Log P: 0.37753928
• 摩尔折射率: 99.3652 cm^3
• 极化性: 33.170933 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.03
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5