5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 751318
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(nc(n1)C(C)C)Cc1c([nH]nc1C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1Cc1c(C)n[nH]c1C)C(C)C
• InChI: InChI=1S/C18H23N5O/c1-11(2)18-19-17(10-14-12(3)20-21-13(14)4)23(22-18)15-8-6-7-9-16(15)24-5/h6-9,11H,10H2,1-5H3,(H,20,21)
• InChIKey: PNXJGQUISQOVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-1-(2-methoxyphenyl)-1,2,4-triazole
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.452798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5014822
• LogD (pH = 7.4): 3.504751
• Log P: 3.5047927
• 摩尔折射率: 96.474 cm^3
• 极化性: 36.17415 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.42
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5