1-(5-chloro-2-methoxyphenyl)-3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 418254
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: n1(c(nc(n1)C1CCOCC1)c1c[nH]nc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1c1c[nH]nc1)C1CCOCC1)Cl
• InChI: InChI=1S/C17H18ClN5O2/c1-24-15-3-2-13(18)8-14(15)23-17(12-9-19-20-10-12)21-16(22-23)11-4-6-25-7-5-11/h2-3,8-11H,4-7H2,1H3,(H,19,20)
• InChIKey: YNQHBXLXBIBLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-3-(oxan-4-yl)-5-(1H-pyrazol-4-yl)-1,2,4-triazole
• 别名: 1-(5-chloro-2-methoxyphenyl)-5-(1H-pyrazol-4-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.315824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8675249
• LogD (pH = 7.4): 2.8670478
• Log P: 2.8675709
• 摩尔折射率: 107.0259 cm^3
• 极化性: 37.10037 Å^3
• 极化表面积: 77.85 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: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.64
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 4