1-{[1-(2,3-dimethylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one

• ChemBase编号: 646614
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nc(n1)Cn1ncnc1)CN1C(=O)CCCC1)c1c(c(ccc1)C)C
• Canonical SMILES: O=C1CCCCN1Cc1nc(nn1c1cccc(c1C)C)Cn1cncn1
• InChI: InChI=1S/C19H23N7O/c1-14-6-5-7-16(15(14)2)26-18(11-24-9-4-3-8-19(24)27)22-17(23-26)10-25-13-20-12-21-25/h5-7,12-13H,3-4,8-11H2,1-2H3
• InChIKey: UMBWRZJCNKFZOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,3-dimethylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-{[2-(2,3-dimethylphenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}piperidin-2-one
• 别名: 1-{[1-(2,3-dimethylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.119929
• LogD (pH = 7.4): 2.120143
• Log P: 2.1201456
• 摩尔折射率: 115.5142 cm^3
• 极化性: 38.86493 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.49
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5