N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 434418
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)NC(Cc2ncccc2C)C)cc1
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C18H19N5O/c1-12-4-3-9-19-16(12)10-13(2)22-18(24)15-7-5-14(6-8-15)17-20-11-21-23-17/h3-9,11,13H,10H2,1-2H3,(H,22,24)(H,20,21,23)
• InChIKey: XNJLDPCZNNETLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.444988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5983367
• LogD (pH = 7.4): 2.7228184
• Log P: 2.7285714
• 摩尔折射率: 104.3986 cm^3
• 极化性: 35.342854 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.11
• LOG S: -2.05
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5