1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazole

• ChemBase编号: 608328
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2n(cnc2)CCOC)cn(nc1)CC=C
• Canonical SMILES: COCCn1cncc1Cn1cnc(c1c1cnn(c1)CC=C)c1ccccc1
• InChI: InChI=1S/C22H24N6O/c1-3-9-28-14-19(12-25-28)22-21(18-7-5-4-6-8-18)24-17-27(22)15-20-13-23-16-26(20)10-11-29-2/h3-8,12-14,16-17H,1,9-11,15H2,2H3
• InChIKey: WRBLYIDREIOKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazole
• IUPAC传统名: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazole
• 别名: 1-allyl-4-(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-phenyl-1H-imidazol-5-yl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8844165
• LogD (pH = 7.4): 2.459064
• Log P: 2.5405686
• 摩尔折射率: 125.1386 cm^3
• 极化性: 45.479496 Å^3
• 极化表面积: 62.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.38
• 极化表面积: 62.69 Å^2
• 可自由旋转的化学键: 9