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

• ChemBase编号: 759259
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2nn3c(c2)CNCC3)C)ccc1
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H26N6/c1-15-9-16(2)26(22-15)19-6-4-5-17(10-19)13-24(3)14-18-11-20-12-21-7-8-25(20)23-18/h4-6,9-11,21H,7-8,12-14H2,1-3H3
• InChIKey: YVDUIKVTNOYHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-methyl-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): -1.9058033
• LogD (pH = 7.4): 1.2320472
• Log P: 1.8720226
• 摩尔折射率: 116.8539 cm^3
• 极化性: 40.6337 Å^3
• 极化表面积: 50.91 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: 1.76
• LOG S: -2.25
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5