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

• ChemBase编号: 513135
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)C(=O)CCC)CCC1)C
• Canonical SMILES: CCCC(=O)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H26N6O2/c1-4-6-15(25)18(26)24-9-5-7-14(11-24)17-21-20-16(22(17)3)12-23-10-8-19-13(23)2/h8,10,14H,4-7,9,11-12H2,1-3H3
• InChIKey: NNQXGRPOHRMDEN-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)pentane-1,2-dione
• IUPAC传统名: 1-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)pentane-1,2-dione
• 别名: 1-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 19.967617
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43435863
• LogD (pH = 7.4): 0.34842414
• Log P: 0.57072705
• 摩尔折射率: 99.2156 cm^3
• 极化性: 36.97144 Å^3
• 极化表面积: 85.91 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: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.64
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 6