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

• ChemBase编号: 544793
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nnc1C1CCN(Cc2occc2)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: c1coc(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H24N6O/c1-2-17(26-11-1)12-23-8-5-15(6-9-23)19-22-21-18(25(19)16-3-4-16)13-24-10-7-20-14-24/h1-2,7,10-11,14-16H,3-6,8-9,12-13H2
• InChIKey: WFWVSQSQCNJCOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2984223
• LogD (pH = 7.4): -0.059373006
• Log P: 0.8808207
• 摩尔折射率: 100.2985 cm^3
• 极化性: 37.385143 Å^3
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.21
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6