N,N-diethyl-3-methyl-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)benzamide

• ChemBase编号: 533023
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c2n(c3c(cc(C(=O)N(CC)CC)cc3)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)C)n1ccnc1c1nn2c(c1)CNCC2)CC
• InChI: InChI=1S/C21H26N6O/c1-4-25(5-2)21(28)16-6-7-19(15(3)12-16)26-10-9-23-20(26)18-13-17-14-22-8-11-27(17)24-18/h6-7,9-10,12-13,22H,4-5,8,11,14H2,1-3H3
• InChIKey: XJBRZDJATPWSFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-methyl-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)benzamide
• IUPAC传统名: N,N-diethyl-3-methyl-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)benzamide
• 别名: N,N-diethyl-3-methyl-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07450203
• LogD (pH = 7.4): 1.8398277
• Log P: 2.4067457
• 摩尔折射率: 142.2061 cm^3
• 极化性: 42.7043 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.86
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5