5-{3-[(3-chlorophenyl)methyl]-1-ethyl-1H-1,2,4-triazol-5-yl}-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 643770
• 分子式: C17H16ClN5
• 平均质量: 325.79544
• 单一同位素质量: 325.10942322
• SMILES: c1(c2n(cc(c2)C#N)C)nc(nn1CC)Cc1cc(Cl)ccc1
• Canonical SMILES: N#Cc1cn(c(c1)c1nc(nn1CC)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H16ClN5/c1-3-23-17(15-8-13(10-19)11-22(15)2)20-16(21-23)9-12-5-4-6-14(18)7-12/h4-8,11H,3,9H2,1-2H3
• InChIKey: IVZOUBKHYSUDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(3-chlorophenyl)methyl]-1-ethyl-1H-1,2,4-triazol-5-yl}-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-{5-[(3-chlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl}-1-methylpyrrole-3-carbonitrile
• 别名: 5-[3-(3-chlorobenzyl)-1-ethyl-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.39
• 极化表面积: 59.43 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9452958
• LogD (pH = 7.4): 3.945317
• Log P: 3.9453173
• 摩尔折射率: 113.3914 cm^3
• 极化性: 34.637962 Å^3
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 4