5-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 856308
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCC(c1oc(cc1)C)N1CCOCC1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C19H27N5O3/c1-14-3-4-18(27-14)17(23-7-9-26-10-8-23)12-20-19(25)16-11-15-13-22(2)5-6-24(15)21-16/h3-4,11,17H,5-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: MQISQBOTHCFJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-methyl-N-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.036199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37382135
• LogD (pH = 7.4): 0.37916824
• Log P: 0.39533773
• 摩尔折射率: 113.9327 cm^3
• 极化性: 38.856667 Å^3
• 极化表面积: 75.77 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: 1
• Log P: 0.9
• LOG S: -2.69
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5