2-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-N-ethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 837758
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12n(nc(c1)CN(Cc1cc3c(OCO3)cc1)C)CCN(C(=O)NCC)C2
• Canonical SMILES: CCNC(=O)N1CCn2c(C1)cc(n2)CN(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H25N5O3/c1-3-20-19(25)23-6-7-24-16(12-23)9-15(21-24)11-22(2)10-14-4-5-17-18(8-14)27-13-26-17/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H,20,25)
• InChIKey: GRGIUUVEIVOACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-N-ethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-N-ethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-N-ethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.11842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25762838
• LogD (pH = 7.4): 0.8618179
• Log P: 0.9353869
• 摩尔折射率: 112.4058 cm^3
• 极化性: 38.9239 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.07
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5