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

• ChemBase编号: 573414
• 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)Cn3nccc3)CC)CC2)c(oc(c1)C)C
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cc(oc1C)C)Cn1cccn1
• InChI: InChI=1S/C20H26N6O2/c1-4-26-18(13-25-9-5-8-21-25)22-23-19(26)16-6-10-24(11-7-16)20(27)17-12-14(2)28-15(17)3/h5,8-9,12,16H,4,6-7,10-11,13H2,1-3H3
• InChIKey: CQPNQOGHXLBGNX-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-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2,5-dimethyl-3-furoyl)-4-[4-ethyl-5-(1H-pyrazol-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): 0.9301538
• LogD (pH = 7.4): 0.9304317
• Log P: 0.9304353
• 摩尔折射率: 119.6388 cm^3
• 极化性: 39.379177 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: 1.7
• LOG S: -3.44
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 5