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

• ChemBase编号: 766041
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(noc1CN(Cc1nn2c(c1)CNCC2)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)C)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N6O/c1-13-4-3-5-14(8-13)18-20-17(25-22-18)12-23(2)11-15-9-16-10-19-6-7-24(16)21-15/h3-5,8-9,19H,6-7,10-12H2,1-2H3
• InChIKey: QVZJMJZKVOHVMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: methyl({[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: N-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13035764
• LogD (pH = 7.4): 1.7701093
• Log P: 2.200955
• 摩尔折射率: 119.1464 cm^3
• 极化性: 37.165333 Å^3
• 极化表面积: 72.01 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.28
• 极化表面积: 72.01 Å^2
• 可自由旋转的化学键: 5