2-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]benzamide

• ChemBase编号: 859613
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)c1c(C(=O)N)cccc1
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1ccccc1C(=O)N)C1CC1
• InChI: InChI=1S/C18H17N5O/c1-11-10-13(8-9-20-11)23-18(21-17(22-23)12-6-7-12)15-5-3-2-4-14(15)16(19)24/h2-5,8-10,12H,6-7H2,1H3,(H2,19,24)
• InChIKey: KDSFKPXOROESKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86322826
• LogD (pH = 7.4): 1.6813093
• Log P: 2.3479054
• 摩尔折射率: 102.232 cm^3
• 极化性: 35.20796 Å^3
• 极化表面积: 86.69 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: 1.78
• LOG S: -3.05
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4