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

• ChemBase编号: 693638
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2oc(cc2)OC)CC1)C)Cn1nccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H22N6O3/c1-22-15(12-24-9-3-8-19-24)20-21-17(22)13-6-10-23(11-7-13)18(25)14-4-5-16(26-2)27-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3
• InChIKey: IPGWGIXVJMKSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxyfuran-2-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-methoxyfuran-2-carbonyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(5-methoxy-2-furoyl)-4-[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): 0.025835553
• LogD (pH = 7.4): 0.026121892
• Log P: 0.026125545
• 摩尔折射率: 110.1848 cm^3
• 极化性: 36.583805 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: 1.13
• LOG S: -2.87
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 5