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

• ChemBase编号: 397246
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)CC(C)C)CCC1)C
• Canonical SMILES: CC(CC(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C)C
• InChI: InChI=1S/C18H28N6O/c1-13(2)10-17(25)24-8-5-6-15(11-24)18-21-20-16(22(18)4)12-23-9-7-19-14(23)3/h7,9,13,15H,5-6,8,10-12H2,1-4H3
• InChIKey: SAHCCXKQHHSQDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)butan-1-one
• 别名: 1-(3-methylbutanoyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.43655947
• LogD (pH = 7.4): 0.34622356
• Log P: 0.5685265
• 摩尔折射率: 98.4182 cm^3
• 极化性: 36.867096 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.89
• LOG S: -2.47
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5