1-(1-methoxybutan-2-yl)-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole

• ChemBase编号: 793240
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c2n(cnc2c2ccccc2)C(COC)CC)c2n(nc1)cccn2
• Canonical SMILES: COCC(n1cnc(c1c1cnn2c1nccc2)c1ccccc1)CC
• InChI: InChI=1S/C20H21N5O/c1-3-16(13-26-2)24-14-22-18(15-8-5-4-6-9-15)19(24)17-12-23-25-11-7-10-21-20(17)25/h4-12,14,16H,3,13H2,1-2H3
• InChIKey: KFKMMSKMTPZXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methoxybutan-2-yl)-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-imidazole
• IUPAC传统名: 1-(1-methoxybutan-2-yl)-4-phenyl-5-{pyrazolo[1,5-a]pyrimidin-3-yl}imidazole
• 别名: 3-{1-[1-(methoxymethyl)propyl]-4-phenyl-1H-imidazol-5-yl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.172633
• LogD (pH = 7.4): 3.2495084
• Log P: 3.2506027
• 摩尔折射率: 111.3893 cm^3
• 极化性: 40.973667 Å^3
• 极化表面积: 57.24 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: 0
• Log P: 3.04
• LOG S: -4.33
• 极化表面积: 57.24 Å^2
• 可自由旋转的化学键: 6