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

• ChemBase编号: 718594
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(c(co1)CC(=O)NCc1nn3c(c1)CNCC3)c(cc(c2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H24N4O2/c1-12-6-13(2)19-15(11-26-20(19)14(12)3)7-18(25)22-9-16-8-17-10-21-4-5-24(17)23-16/h6,8,11,21H,4-5,7,9-10H2,1-3H3,(H,22,25)
• InChIKey: YTSHVYVCMQYJFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.03387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17280747
• LogD (pH = 7.4): 1.8411351
• Log P: 2.2677453
• 摩尔折射率: 112.1995 cm^3
• 极化性: 39.363106 Å^3
• 极化表面积: 72.09 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.86
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 4