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

• ChemBase编号: 650336
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H24N6O/c1-13(9-15-11-19-6-7-20-15)21-17(24)4-3-14-10-16-12-18-5-2-8-23(16)22-14/h6-7,10-11,13,18H,2-5,8-9,12H2,1H3,(H,21,24)
• InChIKey: VXBRMNAWUATRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyrazin-2-yl)propan-2-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[1-(pyrazin-2-yl)propan-2-yl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[1-methyl-2-(2-pyrazinyl)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: 15.096496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7307956
• LogD (pH = 7.4): -2.1093652
• Log P: -0.8349551
• 摩尔折射率: 102.0818 cm^3
• 极化性: 35.28021 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.69
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6