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

• ChemBase编号: 589264
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2c(nc[nH]2)cc(c1C)C)NC(=O)CCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(Nc1c(C)c(C)cc2c1[nH]cn2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N6O/c1-11-7-15-18(21-10-20-15)17(12(11)2)22-16(25)4-3-13-8-14-9-19-5-6-24(14)23-13/h7-8,10,19H,3-6,9H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: CMHBHNCDFWLMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5,6-dimethyl-1H-1,3-benzodiazol-7-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-(5,6-dimethyl-3H-1,3-benzodiazol-4-yl)-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-(5,6-dimethyl-1H-benzimidazol-7-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.925587
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4328918
• LogD (pH = 7.4): 0.92230314
• Log P: 1.4115666
• 摩尔折射率: 108.8729 cm^3
• 极化性: 37.531666 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.05
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4