1-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 792387
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(nn2c(c1)CNCC2)c1n(CC2CN(Cc3c(C)cccc3)CC2)ccn1
• Canonical SMILES: Cc1ccccc1CN1CCC(C1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C22H28N6/c1-17-4-2-3-5-19(17)16-26-9-6-18(14-26)15-27-10-8-24-22(27)21-12-20-13-23-7-11-28(20)25-21/h2-5,8,10,12,18,23H,6-7,9,11,13-16H2,1H3
• InChIKey: XBEDIHUTGBDESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-(1-{[1-(2-methylbenzyl)-3-pyrrolidinyl]methyl}-1H-imidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2452424
• LogD (pH = 7.4): -0.45383433
• Log P: 2.546047
• 摩尔折射率: 133.9221 cm^3
• 极化性: 43.60911 Å^3
• 极化表面积: 50.91 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: 1
• Log P: 0.72
• LOG S: -1.55
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 5