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

• ChemBase编号: 722967
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCn1c(C2CC2)ccn1
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1CCCn1nccc1C1CC1
• InChI: InChI=1S/C18H23N7/c1(9-25-17(4-5-21-25)14-2-3-14)8-23-10-7-20-18(23)16-12-15-13-19-6-11-24(15)22-16/h4-5,7,10,12,14,19H,1-3,6,8-9,11,13H2
• InChIKey: SELNKMQBOKHOGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.08
• LOG S: -1.89
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 128.8999 cm^3
• 极化性: 36.94804 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.245623
• LogD (pH = 7.4): 0.5683235
• Log P: 1.1366289