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

• ChemBase编号: 484664
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1n2c(cc1CN(Cc1cc3c(OCO3)cc1)C)CNCC2
• Canonical SMILES: CN(Cc1cc2n(n1)CCNC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H20N4O2/c1-19(9-12-2-3-15-16(6-12)22-11-21-15)10-13-7-14-8-17-4-5-20(14)18-13/h2-3,6-7,17H,4-5,8-11H2,1H3
• InChIKey: NRSPWHXFZPYTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-5-ylmethyl)(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• IUPAC传统名: (2H-1,3-benzodioxol-5-ylmethyl)(methyl){4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}amine
• 别名: (1,3-benzodioxol-5-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): -2.1571345
• LogD (pH = 7.4): 0.5833052
• Log P: 1.0785061
• 摩尔折射率: 94.5179 cm^3
• 极化性: 32.47855 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: 0.8
• LOG S: -1.07
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4