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

• ChemBase编号: 431909
• 分子式: C16H16ClN5
• 平均质量: 313.78474
• 单一同位素质量: 313.10942322
• SMILES: n1(c(nc(n1)C1CC1)Cn1nc(cc1)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccn(n1)Cc1nc(nn1c1ccccc1Cl)C1CC1
• InChI: InChI=1S/C16H16ClN5/c1-11-8-9-21(19-11)10-15-18-16(12-6-7-12)20-22(15)14-5-3-2-4-13(14)17/h2-5,8-9,12H,6-7,10H2,1H3
• InChIKey: GIURPRXTGRKTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-3-cyclopropyl-5-[(3-methyl-1H-pyrazol-1-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-chlorophenyl)-3-cyclopropyl-5-[(3-methylpyrazol-1-yl)methyl]-1,2,4-triazole
• 别名: 1-(2-chlorophenyl)-3-cyclopropyl-5-[(3-methyl-1H-pyrazol-1-yl)methyl]-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): 3.5508432
• LogD (pH = 7.4): 3.551787
• Log P: 3.5517988
• 摩尔折射率: 97.8567 cm^3
• 极化性: 33.04288 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.01
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4