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

• ChemBase编号: 671956
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: C1(c2nc(nn2Cc2cc(ccc2)C)c2occc2)(CC1)C(=O)N
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1C1(CC1)C(=O)N)c1ccco1
• InChI: InChI=1S/C18H18N4O2/c1-12-4-2-5-13(10-12)11-22-17(18(7-8-18)16(19)23)20-15(21-22)14-6-3-9-24-14/h2-6,9-10H,7-8,11H2,1H3,(H2,19,23)
• InChIKey: NZOUYOWSKAYJIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.713669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.214429
• LogD (pH = 7.4): 3.2144299
• Log P: 3.2144299
• 摩尔折射率: 111.4716 cm^3
• 极化性: 34.37597 Å^3
• 极化表面积: 86.94 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.79
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 5