methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine

• ChemBase编号: 586581
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: n1n2c(cc1CN(Cc1nc(cs1)c1ccccc1)C)CNCC2
• Canonical SMILES: CN(Cc1scc(n1)c1ccccc1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N5S/c1-22(11-15-9-16-10-19-7-8-23(16)21-15)12-18-20-17(13-24-18)14-5-3-2-4-6-14/h2-6,9,13,19H,7-8,10-12H2,1H3
• InChIKey: ULMLLKSHBSLIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: methyl[(4-phenyl-1,3-thiazol-2-yl)methyl]{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: N-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23759267
• LogD (pH = 7.4): 1.7860779
• Log P: 2.2203076
• 摩尔折射率: 108.0506 cm^3
• 极化性: 38.75247 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.39
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5