N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2-(pyridin-4-yl)acetamide

• ChemBase编号: 536108
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n12nc(cc1CNCCC2)CNC(=O)Cc1ccncc1
• Canonical SMILES: O=C(Cc1ccncc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H19N5O/c21-15(8-12-2-5-16-6-3-12)18-10-13-9-14-11-17-4-1-7-20(14)19-13/h2-3,5-6,9,17H,1,4,7-8,10-11H2,(H,18,21)
• InChIKey: NXFTYGBIXVSGNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.65
• LOG S: 0.12
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): -3.5882497
• LogD (pH = 7.4): -1.8481139
• Log P: -0.58935505
• 摩尔折射率: 90.9433 cm^3
• 极化性: 30.642881 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.802011
• 质子受体: 4