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

• ChemBase编号: 552035
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(c(nn1)C1CCN(Cc2cocc2)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: c1occ(c1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C19H24N6O/c1-7-20-24(8-1)13-18-21-22-19(25(18)17-2-3-17)16-4-9-23(10-5-16)12-15-6-11-26-14-15/h1,6-8,11,14,16-17H,2-5,9-10,12-13H2
• InChIKey: IJDPZPPHEOWZPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3258137
• LogD (pH = 7.4): 0.4484905
• Log P: 1.2834736
• 摩尔折射率: 111.4729 cm^3
• 极化性: 37.37823 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: 0.9
• LOG S: -1.53
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6