1-(2,5-dimethylfuran-3-carbonyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 858279
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)Cn3c(ncc3)C)C)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C20H26N6O2/c1-13-11-17(14(2)28-13)20(27)25-8-5-16(6-9-25)19-23-22-18(24(19)4)12-26-10-7-21-15(26)3/h7,10-11,16H,5-6,8-9,12H2,1-4H3
• InChIKey: WDNMTVITVJVYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(2,5-dimethyl-3-furoyl)-4-{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): -0.63105565
• LogD (pH = 7.4): 0.15173501
• Log P: 0.37403804
• 摩尔折射率: 108.279 cm^3
• 极化性: 39.310505 Å^3
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.73
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 4