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

• ChemBase编号: 582940
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1n(cc(n1)C1CC1)C1CCN(Cc2oc(c3[nH]ncc3)cc2)CC1
• Canonical SMILES: n1ccc([nH]1)c1ccc(o1)CN1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C18H22N6O/c1-2-13(1)17-12-24(22-21-17)14-6-9-23(10-7-14)11-15-3-4-18(25-15)16-5-8-19-20-16/h3-5,8,12-14H,1-2,6-7,9-11H2,(H,19,20)
• InChIKey: SQSIQYZXKQDULU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.228285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2912614
• LogD (pH = 7.4): 0.46842986
• Log P: 1.4066811
• 摩尔折射率: 106.3423 cm^3
• 极化性: 36.96022 Å^3
• 极化表面积: 75.77 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: 1
• Log P: 1.61
• LOG S: -2.04
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5