1-(furan-3-carbonyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 579522
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cocc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cocc1)Cn1cncn1
• InChI: InChI=1S/C16H19N7O2/c1-21-14(8-23-11-17-10-18-23)19-20-15(21)12-2-5-22(6-3-12)16(24)13-4-7-25-9-13/h4,7,9-12H,2-3,5-6,8H2,1H3
• InChIKey: XTAHLHXFCHGKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(furan-3-carbonyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-furoyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5123889
• LogD (pH = 7.4): -0.5120197
• Log P: -0.512015
• 摩尔折射率: 103.7649 cm^3
• 极化性: 33.19063 Å^3
• 极化表面积: 94.87 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: 6
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.33
• 极化表面积: 94.87 Å^2
• 可自由旋转的化学键: 4