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

• ChemBase编号: 637396
• 分子式: C19H21ClFN5
• 平均质量: 373.8549432
• 单一同位素质量: 373.1469516
• SMILES: n1c(n(nc1C1CC1)Cc1c(Cl)cccc1F)CC(n1c(ncc1)C)C
• Canonical SMILES: Fc1cccc(c1Cn1nc(nc1CC(n1ccnc1C)C)C1CC1)Cl
• InChI: InChI=1S/C19H21ClFN5/c1-12(25-9-8-22-13(25)2)10-18-23-19(14-6-7-14)24-26(18)11-15-16(20)4-3-5-17(15)21/h3-5,8-9,12,14H,6-7,10-11H2,1-2H3
• InChIKey: CLGKKPNFHSVRJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-5-[2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-3-cyclopropyl-5-[2-(2-methyl-1H-imidazol-1-yl)propyl]-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): 3.0208676
• LogD (pH = 7.4): 3.8782387
• Log P: 4.1185184
• 摩尔折射率: 111.1429 cm^3
• 极化性: 37.440166 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.56
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6