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

• ChemBase编号: 424112
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1n2c(cc1CN(Cc1ccc(Oc3ccccc3)cc1)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-24(16-18-13-19-14-22-11-12-25(19)23-18)15-17-7-9-21(10-8-17)26-20-5-3-2-4-6-20/h2-10,13,22H,11-12,14-16H2,1H3
• InChIKey: GCXLTYGXILDPJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4645988
• LogD (pH = 7.4): 2.4254181
• Log P: 2.9555597
• 摩尔折射率: 114.9918 cm^3
• 极化性: 40.3637 Å^3
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.23
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6