1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 542312
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(c2nn3c(c2)CN(C(=O)CCn2ncc(c2)C)CC3)nc2c(n1C)cccc2
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H23N7O/c1-15-12-22-27(13-15)8-7-20(29)26-9-10-28-16(14-26)11-18(24-28)21-23-17-5-3-4-6-19(17)25(21)2/h3-6,11-13H,7-10,14H2,1-2H3
• InChIKey: RAJKFKINROUVHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 2-(1-methyl-1H-benzimidazol-2-yl)-5-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0810194
• LogD (pH = 7.4): 2.091166
• Log P: 2.091297
• 摩尔折射率: 142.3635 cm^3
• 极化性: 43.184433 Å^3
• 极化表面积: 73.77 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: 0
• Log P: 1.88
• LOG S: -3.64
• 极化表面积: 73.77 Å^2
• 可自由旋转的化学键: 4