1-(4-{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: 783261
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)COCCC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: CCCOCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H28N6O2/c1-4-11-26-13-17(25)23-8-5-15(6-9-23)18-21-20-16(22(18)3)12-24-10-7-19-14(24)2/h7,10,15H,4-6,8-9,11-13H2,1-3H3
• InChIKey: PNDUNGJKUFLIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{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-(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-propoxyethanone
• 别名: 4-{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: 19.823652
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3193893
• LogD (pH = 7.4): -0.5365988
• Log P: -0.31429577
• 摩尔折射率: 100.5217 cm^3
• 极化性: 37.583733 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: 0.34
• LOG S: -3.43
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7