8-methoxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 642451
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n12nc(cc1CNCC2)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N4O3/c1-24-16-4-2-3-12-7-13(11-25-17(12)16)18(23)20-9-14-8-15-10-19-5-6-22(15)21-14/h2-4,8,13,19H,5-7,9-11H2,1H3,(H,20,23)
• InChIKey: LOASPCMOVOMVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.694423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6165618
• LogD (pH = 7.4): 0.051765706
• Log P: 0.47837597
• 摩尔折射率: 103.8501 cm^3
• 极化性: 35.86711 Å^3
• 极化表面积: 77.41 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: 2
• Log P: -0.36
• LOG S: -2.7
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4