2-({5-[(4-methyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,3-dihydro-1H-isoindole

• ChemBase编号: 394875
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n12c(cc(n1)CN1Cc3c(C1)cccc3)CN(Cc1c(nc[nH]1)C)CC2
• Canonical SMILES: Cc1nc[nH]c1CN1CCn2c(C1)cc(n2)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N6/c1-15-20(22-14-21-15)13-24-6-7-26-19(12-24)8-18(23-26)11-25-9-16-4-2-3-5-17(16)10-25/h2-5,8,14H,6-7,9-13H2,1H3,(H,21,22)
• InChIKey: DHHFSAKQJJTIQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2599156
• LogD (pH = 7.4): 1.0967326
• Log P: 1.2469223
• 摩尔折射率: 114.6367 cm^3
• 极化性: 39.298824 Å^3
• 极化表面积: 52.98 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: 1
• Log P: -0.06
• LOG S: -1.99
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 4