2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 772272
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n12nc(cc1CNCC2)CNC(=O)C(c1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: CN(C(c1ccc2c(c1)OCO2)C(=O)NCc1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C18H23N5O3/c1-22(2)17(12-3-4-15-16(7-12)26-11-25-15)18(24)20-9-13-8-14-10-19-5-6-23(14)21-13/h3-4,7-8,17,19H,5-6,9-11H2,1-2H3,(H,20,24)
• InChIKey: IDNAGEWTRIAQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.0344515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3339927
• LogD (pH = 7.4): -0.363445
• Log P: 0.18517917
• 摩尔折射率: 107.0667 cm^3
• 极化性: 37.389515 Å^3
• 极化表面积: 80.65 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: 2
• Log P: -0.03
• LOG S: -3.09
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 5