1-(1-benzothiophen-5-ylmethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 399525
• 分子式: C18H17N5S
• 平均质量: 335.42608
• 单一同位素质量: 335.12046657
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2cc3c(scc3)cc2)ccn1
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1Cc1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H17N5S/c1-2-17-14(3-8-24-17)9-13(1)12-22-6-5-20-18(22)16-10-15-11-19-4-7-23(15)21-16/h1-3,5-6,8-10,19H,4,7,11-12H2
• InChIKey: NFVAAYZWFPDHKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophen-5-ylmethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-(1-benzothiophen-5-ylmethyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-[1-(1-benzothien-5-ylmethyl)-1H-imidazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44918495
• LogD (pH = 7.4): 2.25611
• Log P: 2.8242555
• 摩尔折射率: 116.6517 cm^3
• 极化性: 37.996548 Å^3
• 极化表面积: 47.67 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.63
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 3