1-[1-cyclohexyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 638775
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C2(CC2)C(=O)N)nc(nn1C1CCCCC1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nn(c(n1)C1(CC1)C(=O)N)C1CCCCC1
• InChI: InChI=1S/C17H22N4O2/c1-11-7-8-13(23-11)14-19-16(17(9-10-17)15(18)22)21(20-14)12-5-3-2-4-6-12/h7-8,12H,2-6,9-10H2,1H3,(H2,18,22)
• InChIKey: OBHRTOSCNCAYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-cyclohexyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-cyclohexyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[1-cyclohexyl-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.776297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8418074
• LogD (pH = 7.4): 2.8418086
• Log P: 2.8418086
• 摩尔折射率: 107.9817 cm^3
• 极化性: 33.272358 Å^3
• 极化表面积: 86.94 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.93
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 4