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

• ChemBase编号: 702953
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2oc(cc2)OC)CCC1)C)Cn1nccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H22N6O3/c1-22-15(12-24-10-4-8-19-24)20-21-17(22)13-5-3-9-23(11-13)18(25)14-6-7-16(26-2)27-14/h4,6-8,10,13H,3,5,9,11-12H2,1-2H3
• InChIKey: UUGQUXQILSUGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxyfuran-2-carbonyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-methoxyfuran-2-carbonyl)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(5-methoxy-2-furoyl)-3-[4-methyl-5-(1H-pyrazol-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): 0.18174925
• LogD (pH = 7.4): 0.18202943
• Log P: 0.182033
• 摩尔折射率: 110.0308 cm^3
• 极化性: 36.583725 Å^3
• 极化表面积: 91.21 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: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.91
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 5