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

• ChemBase编号: 682121
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c12n(ncc1CNC(=O)CCc1nn3c(c1)CNCCC3)cccn2
• Canonical SMILES: O=C(NCc1cnn2c1nccc2)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H21N7O/c25-16(20-10-13-11-21-24-8-2-6-19-17(13)24)4-3-14-9-15-12-18-5-1-7-23(15)22-14/h2,6,8-9,11,18H,1,3-5,7,10,12H2,(H,20,25)
• InChIKey: PGXHYSSQZFHOPX-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-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}propanamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-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: 14.980775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.350798
• LogD (pH = 7.4): -1.7293534
• Log P: -0.4549431
• 摩尔折射率: 115.5152 cm^3
• 极化性: 35.459015 Å^3
• 极化表面积: 89.14 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: -1.56
• LOG S: -1.65
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 5