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

• ChemBase编号: 396479
• 分子式: C15H19N7S
• 平均质量: 329.42326
• 单一同位素质量: 329.14226464
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2n(c(nc2)SC)C)ccn1
• Canonical SMILES: CSc1ncc(n1C)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H19N7S/c1-20-12(9-18-15(20)23-2)10-21-5-4-17-14(21)13-7-11-8-16-3-6-22(11)19-13/h4-5,7,9,16H,3,6,8,10H2,1-2H3
• InChIKey: ZJBSPQMJVOXOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-(1-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1H-imidazol-2-yl)-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: 1
• LogD (pH = 5.5): -1.2865847
• LogD (pH = 7.4): 0.71436965
• Log P: 1.2859049
• 摩尔折射率: 113.2728 cm^3
• 极化性: 35.303875 Å^3
• 极化表面积: 65.49 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: 1
• Log P: -0.97
• LOG S: -1.08
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 4