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

• ChemBase编号: 718159
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)CCC=C)CCC1)C
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H26N6O/c1-4-5-8-17(25)24-10-6-7-15(12-24)18-21-20-16(22(18)3)13-23-11-9-19-14(23)2/h4,9,11,15H,1,5-8,10,12-13H2,2-3H3
• InChIKey: VIKGXQIPYCIVHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58299786
• LogD (pH = 7.4): 0.19978514
• Log P: 0.4220881
• 摩尔折射率: 98.5147 cm^3
• 极化性: 36.622574 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.35
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6