N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 641414
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1c(c2c(o1)cccc2)C
• Canonical SMILES: O=C(NCc1oc2c(c1C)cccc2)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H22N4O2/c1-13-16-4-2-3-5-17(16)25-18(13)12-21-19(24)7-6-14-10-15-11-20-8-9-23(15)22-14/h2-5,10,20H,6-9,11-12H2,1H3,(H,21,24)
• InChIKey: VYLRWPDSODNMSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7144169
• LogD (pH = 7.4): 0.959403
• Log P: 1.3979163
• 摩尔折射率: 106.694 cm^3
• 极化性: 37.67899 Å^3
• 极化表面积: 72.09 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.41
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 5