3-cyclopropyl-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 540252
• 分子式: C18H18F3N5O
• 平均质量: 377.3636296
• 单一同位素质量: 377.14634488
• SMILES: n1n(c(nc1C1CC1)CCc1cn(nc1)C)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Cn1ncc(c1)CCc1nc(nn1c1ccc(cc1)OC(F)(F)F)C1CC1
• InChI: InChI=1S/C18H18F3N5O/c1-25-11-12(10-22-25)2-9-16-23-17(13-3-4-13)24-26(16)14-5-7-15(8-6-14)27-18(19,20)21/h5-8,10-11,13H,2-4,9H2,1H3
• InChIKey: NYGFUWCLMJATLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[2-(1-methylpyrazol-4-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9069033
• LogD (pH = 7.4): 4.9072227
• Log P: 4.907227
• 摩尔折射率: 101.3547 cm^3
• 极化性: 34.723553 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.43
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7