1-{5-[3-(dimethylamino)phenyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 449240
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1(c(nc(n1)Cn1ncnc1)c1cc(N(C)C)ccc1)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1c1cccc(c1)N(C)C)Cn1cncn1)O
• InChI: InChI=1S/C17H23N7O/c1-4-15(25)9-24-17(13-6-5-7-14(8-13)22(2)3)20-16(21-24)10-23-12-18-11-19-23/h5-8,11-12,15,25H,4,9-10H2,1-3H3
• InChIKey: FVRNVTXITNIIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(dimethylamino)phenyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{5-[3-(dimethylamino)phenyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-[5-[3-(dimethylamino)phenyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.724358
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8672254
• LogD (pH = 7.4): 1.9209981
• Log P: 1.9217283
• 摩尔折射率: 131.1016 cm^3
• 极化性: 36.534195 Å^3
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.85
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 7