1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 857214
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(Cn3nccc3)cccc2)ccn1
• Canonical SMILES: c1ccc(c(c1)Cn1ccnc1c1nn2c(c1)CNCC2)Cn1cccn1
• InChI: InChI=1S/C20H21N7/c1-2-5-17(15-26-9-3-6-23-26)16(4-1)14-25-10-8-22-20(25)19-12-18-13-21-7-11-27(18)24-19/h1-6,8-10,12,21H,7,11,13-15H2
• InChIKey: AZBOINUQBFNHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-{1-[2-(1H-pyrazol-1-ylmethyl)benzyl]-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): -0.27461606
• LogD (pH = 7.4): 1.5324172
• Log P: 2.1005638
• 摩尔折射率: 136.8276 cm^3
• 极化性: 39.984726 Å^3
• 极化表面积: 65.49 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: -0.1
• LOG S: -2.04
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 5