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

• ChemBase编号: 722422
• 分子式: C13H15N7S
• 平均质量: 301.3701
• 单一同位素质量: 301.11096452
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(nns2)C)ccn1
• Canonical SMILES: Cc1nnsc1Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H15N7S/c1-9-12(21-18-16-9)8-19-4-3-15-13(19)11-6-10-7-14-2-5-20(10)17-11/h3-4,6,14H,2,5,7-8H2,1H3
• InChIKey: CHCCJSJPVSGYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,3-thiadiazole
• IUPAC传统名: 4-methyl-5-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,2,3-thiadiazole
• 别名: 2-{1-[(4-methyl-1,2,3-thiadiazol-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5730528
• LogD (pH = 7.4): 0.23265798
• Log P: 0.80077785
• 摩尔折射率: 101.9852 cm^3
• 极化性: 30.536194 Å^3
• 极化表面积: 73.45 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: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.02
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3