2,4-dichloro-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}phenol

• ChemBase编号: 632776
• 分子式: C14H16Cl2N4O
• 平均质量: 327.20904
• 单一同位素质量: 326.07011651
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(c(ccc2Cl)O)Cl)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C14H16Cl2N4O/c1-8-17-14(19-18-8)11-3-2-6-20(11)7-9-10(15)4-5-12(21)13(9)16/h4-5,11,21H,2-3,6-7H2,1H3,(H,17,18,19)
• InChIKey: MHYZSNAXRHFFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}phenol
• IUPAC传统名: 2,4-dichloro-3-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}phenol
• 别名: 2,4-dichloro-3-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.332981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2856736
• LogD (pH = 7.4): 3.0153232
• Log P: 3.3724878
• 摩尔折射率: 84.903 cm^3
• 极化性: 32.0363 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -1.66
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3