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

• ChemBase编号: 375776
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C2(CC2)C(=O)N)nc(nn1c1cc(ccc1)C)C1CCOCC1
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1C1(CC1)C(=O)N)C1CCOCC1
• InChI: InChI=1S/C18H22N4O2/c1-12-3-2-4-14(11-12)22-17(18(7-8-18)16(19)23)20-15(21-22)13-5-9-24-10-6-13/h2-4,11,13H,5-10H2,1H3,(H2,19,23)
• InChIKey: LFKLHGKIOQDQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-methylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[1-(3-methylphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.874281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5454707
• LogD (pH = 7.4): 2.5454812
• Log P: 2.5454812
• 摩尔折射率: 91.8904 cm^3
• 极化性: 35.22335 Å^3
• 极化表面积: 83.03 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: 0.99
• LOG S: -2.43
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 4