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

• ChemBase编号: 409615
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(c2n(C(Cc3[nH]nc(c3)C)C)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1ccnc1c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C16H21N7/c1-11-7-13(20-19-11)8-12(2)22-5-4-18-16(22)15-9-14-10-17-3-6-23(14)21-15/h4-5,7,9,12,17H,3,6,8,10H2,1-2H3,(H,19,20)
• InChIKey: BJDWQPQXLKCMJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 15.167487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5995438
• LogD (pH = 7.4): 0.21210004
• Log P: 0.78032064
• 摩尔折射率: 110.7522 cm^3
• 极化性: 33.994045 Å^3
• 极化表面积: 76.35 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: 2
• Log P: -0.51
• LOG S: -1.34
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 4