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

• ChemBase编号: 835010
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c2n(nc(c2)C(C)C)C)nc(nn1C1CCN(CC1)C)c1oc(cc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cc(nn1C)C(C)C)c1ccc(o1)C
• InChI: InChI=1S/C20H28N6O/c1-13(2)16-12-17(25(5)22-16)20-21-19(18-7-6-14(3)27-18)23-26(20)15-8-10-24(4)11-9-15/h6-7,12-13,15H,8-11H2,1-5H3
• InChIKey: BANBQLKBBHHHGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42812344
• LogD (pH = 7.4): 1.15073
• Log P: 2.9308362
• 摩尔折射率: 150.2137 cm^3
• 极化性: 41.225483 Å^3
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.41
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 4