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

• ChemBase编号: 676411
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C1(c2nc(nn2Cc2c(C)cccc2)C2COCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)c1nc(nn1Cc1ccccc1C)C1COCC1
• InChI: InChI=1S/C18H22N4O2/c1-12-4-2-3-5-13(12)10-22-17(18(7-8-18)16(19)23)20-15(21-22)14-6-9-24-11-14/h2-5,14H,6-11H2,1H3,(H2,19,23)
• InChIKey: UJSKQLRUZYUSGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.795719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3454268
• LogD (pH = 7.4): 2.3454466
• Log P: 2.3454468
• 摩尔折射率: 102.2897 cm^3
• 极化性: 34.479748 Å^3
• 极化表面积: 83.03 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: 0.24
• LOG S: -3.1
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5