3-(2,3-dihydro-1H-isoindol-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase编号: 540911
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc(N2Cc3c(C2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1Cc2c(C1)cccc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H23N5O/c28-22(24-12-19-11-21-13-23-8-9-27(21)25-19)16-6-3-7-20(10-16)26-14-17-4-1-2-5-18(17)15-26/h1-7,10-11,23H,8-9,12-15H2,(H,24,28)
• InChIKey: CRQDHUURDJKLBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07700854
• LogD (pH = 7.4): 1.7453355
• Log P: 2.1719365
• 摩尔折射率: 121.7792 cm^3
• 极化性: 41.319706 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.883124

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.56
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4