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

• ChemBase编号: 395850
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)COCCC)CCC1)C
• Canonical SMILES: CCCOCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H28N6O2/c1-4-10-26-13-17(25)24-8-5-6-15(11-24)18-21-20-16(22(18)3)12-23-9-7-19-14(23)2/h7,9,15H,4-6,8,10-13H2,1-3H3
• InChIKey: IJTSEDOZWORHBX-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)-2-propoxyethan-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)-2-propoxyethanone
• 别名: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(propoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.817408
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.163474
• LogD (pH = 7.4): -0.38069123
• Log P: -0.1583883
• 摩尔折射率: 100.3677 cm^3
• 极化性: 37.583656 Å^3
• 极化表面积: 78.07 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: 0
• Log P: 0.39
• LOG S: -2.16
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7