4-(4-fluoro-2-methylphenyl)-1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazole

• ChemBase编号: 607253
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(nnn(c1)CC1(Cn2c(ncc2)C)CC1)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)c1nnn(c1)CC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H20FN5/c1-13-9-15(19)3-4-16(13)17-10-24(22-21-17)12-18(5-6-18)11-23-8-7-20-14(23)2/h3-4,7-10H,5-6,11-12H2,1-2H3
• InChIKey: QDXXFZAJJJNKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-2-methylphenyl)-1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-(4-fluoro-2-methylphenyl)-1-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-1,2,3-triazole
• 别名: 4-(4-fluoro-2-methylphenyl)-1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.294986
• LogD (pH = 7.4): 3.0640044
• Log P: 3.3073297
• 摩尔折射率: 101.5439 cm^3
• 极化性: 35.11516 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.35
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5