5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 834051
• 分子式: C12H13ClF3N5
• 平均质量: 319.7133296
• 单一同位素质量: 319.08115778
• SMILES: c1(c2c(cn(n2)C)Cl)n(nc(n1)CC1CC1)CC(F)(F)F
• Canonical SMILES: Cn1cc(c(n1)c1nc(nn1CC(F)(F)F)CC1CC1)Cl
• InChI: InChI=1S/C12H13ClF3N5/c1-20-5-8(13)10(19-20)11-17-9(4-7-2-3-7)18-21(11)6-12(14,15)16/h5,7H,2-4,6H2,1H3
• InChIKey: QYDUKMXYCBPZID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-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): 3.3844395
• LogD (pH = 7.4): 3.384443
• Log P: 3.384443
• 摩尔折射率: 104.6221 cm^3
• 极化性: 26.665215 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: 2.31
• LOG S: -3.5
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5