1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopentyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 540206
• 分子式: C19H21ClFN5
• 平均质量: 373.8549432
• 单一同位素质量: 373.1469516
• SMILES: n1c(n(nc1C1CCCC1)Cc1c(Cl)cccc1F)Cn1c(ncc1)C
• Canonical SMILES: Fc1cccc(c1Cn1nc(nc1Cn1ccnc1C)C1CCCC1)Cl
• InChI: InChI=1S/C19H21ClFN5/c1-13-22-9-10-25(13)12-18-23-19(14-5-2-3-6-14)24-26(18)11-15-16(20)7-4-8-17(15)21/h4,7-10,14H,2-3,5-6,11-12H2,1H3
• InChIKey: PCNPFPOLECEKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopentyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopentyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-3-cyclopentyl-5-[(2-methyl-1H-imidazol-1-yl)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): 3.2656267
• LogD (pH = 7.4): 4.1295447
• Log P: 4.357722
• 摩尔折射率: 111.2267 cm^3
• 极化性: 37.515553 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: 2.97
• LOG S: -4.46
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5