5-{cyclopropyl[5-(furan-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1-methyl-1H-1,2,4-triazole

• ChemBase编号: 413784
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1(c(c(nc1)c1ccccc1)c1occc1)C(c1ncnn1C)C1CC1
• Canonical SMILES: Cn1ncnc1C(n1cnc(c1c1ccco1)c1ccccc1)C1CC1
• InChI: InChI=1S/C20H19N5O/c1-24-20(21-12-23-24)18(15-9-10-15)25-13-22-17(14-6-3-2-4-7-14)19(25)16-8-5-11-26-16/h2-8,11-13,15,18H,9-10H2,1H3
• InChIKey: WSOKVEQETHGOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{cyclopropyl[5-(furan-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{cyclopropyl[5-(furan-2-yl)-4-phenylimidazol-1-yl]methyl}-1-methyl-1,2,4-triazole
• 别名: 5-{cyclopropyl[5-(2-furyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2291338
• LogD (pH = 7.4): 3.269963
• Log P: 3.2705142
• 摩尔折射率: 109.7827 cm^3
• 极化性: 39.773212 Å^3
• 极化表面积: 61.67 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: 4.07
• LOG S: -5.19
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 5