N-{2-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 640594
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(nc(nc1CCNC(=O)C)C(C)C)c1c(cncc1)C
• Canonical SMILES: CC(=O)NCCc1nc(nn1c1ccncc1C)C(C)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)15-18-14(6-8-17-12(4)21)20(19-15)13-5-7-16-9-11(13)3/h5,7,9-10H,6,8H2,1-4H3,(H,17,21)
• InChIKey: JKKSFCHJJZZTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: N-{2-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.432861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66187686
• LogD (pH = 7.4): 1.2077483
• Log P: 1.6550404
• 摩尔折射率: 82.2475 cm^3
• 极化性: 31.404516 Å^3
• 极化表面积: 72.7 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: 0.65
• LOG S: -1.85
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5