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

• ChemBase编号: 622466
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(c2nc3c([nH]2)cccc3C)nn2c(c1)CN(C(=O)C(n1c(ncc1)C)C)CC2
• Canonical SMILES: Cc1nccn1C(C(=O)N1CCn2c(C1)cc(n2)c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C21H23N7O/c1-13-5-4-6-17-19(13)24-20(23-17)18-11-16-12-26(9-10-28(16)25-18)21(29)14(2)27-8-7-22-15(27)3/h4-8,11,14H,9-10,12H2,1-3H3,(H,23,24)
• InChIKey: WAYQAOSOWJWEBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9732736
• LogD (pH = 7.4): 1.7900527
• Log P: 1.9997832
• 摩尔折射率: 130.6501 cm^3
• 极化性: 43.191 Å^3
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.89
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 3