1-(2,5-dimethylfuran-3-carbonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 859760
• 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)Cn3cncc3)CC)CC2)c(oc(c1)C)C
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cc(oc1C)C)Cn1cncc1
• InChI: InChI=1S/C20H26N6O2/c1-4-26-18(12-24-10-7-21-13-24)22-23-19(26)16-5-8-25(9-6-16)20(27)17-11-14(2)28-15(17)3/h7,10-11,13,16H,4-6,8-9,12H2,1-3H3
• InChIKey: KFXHCEMHLLAPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,5-dimethyl-3-furoyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-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): 0.08231373
• LogD (pH = 7.4): 0.54707205
• Log P: 0.6077813
• 摩尔折射率: 108.5869 cm^3
• 极化性: 39.385265 Å^3
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -3.12
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 5