1-(5-chloro-2-methoxyphenyl)-5-[1-(difluoromethyl)-1H-pyrazol-3-yl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 598614
• 分子式: C14H12ClF2N5O
• 平均质量: 339.7277864
• 单一同位素质量: 339.06984415
• SMILES: n1(c(c2nn(cc2)C(F)F)nc(n1)C)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1c1ccn(n1)C(F)F)C)Cl
• InChI: InChI=1S/C14H12ClF2N5O/c1-8-18-13(10-5-6-21(20-10)14(16)17)22(19-8)11-7-9(15)3-4-12(11)23-2/h3-7,14H,1-2H3
• InChIKey: LYUJPBUOQHAVBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-5-[1-(difluoromethyl)-1H-pyrazol-3-yl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-5-[1-(difluoromethyl)pyrazol-3-yl]-3-methyl-1,2,4-triazole
• 别名: 1-(5-chloro-2-methoxyphenyl)-5-[1-(difluoromethyl)-1H-pyrazol-3-yl]-3-methyl-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): 3.792229
• LogD (pH = 7.4): 3.7922328
• Log P: 3.7922328
• 摩尔折射率: 103.1281 cm^3
• 极化性: 31.135637 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.14
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4