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

• ChemBase编号: 377712
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(n(nc1C(C)C)c1cc(ncc1)C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1nc(nn1c1ccnc(c1)C)C(C)C
• InChI: InChI=1S/C19H21N5O/c1-12(2)18-22-19(15-6-5-7-16(11-15)21-14(4)25)24(23-18)17-8-9-20-13(3)10-17/h5-12H,1-4H3,(H,21,25)
• InChIKey: LOOISKIIKYKLTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.057479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.884688
• LogD (pH = 7.4): 2.692767
• Log P: 3.3707795
• 摩尔折射率: 109.8188 cm^3
• 极化性: 37.986362 Å^3
• 极化表面积: 72.7 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: 3.08
• LOG S: -4.28
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4