N-[5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]-2-ethylbutanamide

• ChemBase编号: 787151
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(n[nH]c1c1cc(NC(=O)C(CC)CC)c(cc1)C)C1CC1
• Canonical SMILES: CCC(C(=O)Nc1cc(ccc1C)c1[nH]nc(n1)C1CC1)CC
• InChI: InChI=1S/C18H24N4O/c1-4-12(5-2)18(23)19-15-10-14(7-6-11(15)3)17-20-16(21-22-17)13-8-9-13/h6-7,10,12-13H,4-5,8-9H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: LHIGPNHANOBORI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]-2-ethylbutanamide
• IUPAC传统名: N-[5-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-2-methylphenyl]-2-ethylbutanamide
• 别名: N-[5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]-2-ethylbutanamide

理论计算性质

JChem

• Acid pKa: 8.345639
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.771458
• LogD (pH = 7.4): 4.726894
• Log P: 4.7721386
• 摩尔折射率: 104.3523 cm^3
• 极化性: 35.245605 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6