5-[1-(2-hydroxybutyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 822509
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(n(nc(n1)C)CC(O)CC)c1n(cc(c1)C#N)C
• Canonical SMILES: CCC(Cn1nc(nc1c1cc(cn1C)C#N)C)O
• InChI: InChI=1S/C13H17N5O/c1-4-11(19)8-18-13(15-9(2)16-18)12-5-10(6-14)7-17(12)3/h5,7,11,19H,4,8H2,1-3H3
• InChIKey: HYDYYKVKJGZZTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.724663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4369518
• LogD (pH = 7.4): 1.4369859
• Log P: 1.4369863
• 摩尔折射率: 94.3512 cm^3
• 极化性: 27.495375 Å^3
• 极化表面积: 79.66 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: 1
• Log P: 0.33
• LOG S: -2.95
• 极化表面积: 79.66 Å^2
• 可自由旋转的化学键: 4