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

• ChemBase编号: 676828
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1n2c(cc1CN(CC1Oc3c(OC1)cccc3)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H22N4O2/c1-20(10-13-8-14-9-18-6-7-21(14)19-13)11-15-12-22-16-4-2-3-5-17(16)23-15/h2-5,8,15,18H,6-7,9-12H2,1H3
• InChIKey: UYNWBHNBRHCXDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0635664
• LogD (pH = 7.4): 0.6200701
• Log P: 1.10542
• 摩尔折射率: 98.855 cm^3
• 极化性: 34.32599 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.07
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4