1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 718370
• 分子式: C19H21ClFN5
• 平均质量: 373.8549432
• 单一同位素质量: 373.1469516
• SMILES: n1c(nn(c1CCc1c([nH]nc1C)C)Cc1c(Cl)cccc1F)C1CC1
• Canonical SMILES: Fc1cccc(c1Cn1nc(nc1CCc1c(C)n[nH]c1C)C1CC1)Cl
• InChI: InChI=1S/C19H21ClFN5/c1-11-14(12(2)24-23-11)8-9-18-22-19(13-6-7-13)25-26(18)10-15-16(20)4-3-5-17(15)21/h3-5,13H,6-10H2,1-2H3,(H,23,24)
• InChIKey: CZEABPGENFXTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-3-cyclopropyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 16.284344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.431971
• LogD (pH = 7.4): 4.4360533
• Log P: 4.4361057
• 摩尔折射率: 112.9851 cm^3
• 极化性: 37.358364 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.81
• LOG S: -4.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6