1-[1-(2-methylpyridin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 357829
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C1(c2n(nc(n2)CCc2ccccc2)c2cc(ncc2)C)(CC1)C(=O)N
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1(CC1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-14-13-16(9-12-22-14)25-19(20(10-11-20)18(21)26)23-17(24-25)8-7-15-5-3-2-4-6-15/h2-6,9,12-13H,7-8,10-11H2,1H3,(H2,21,26)
• InChIKey: SOOCAWIEUZKZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylpyridin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(2-methylpyridin-4-yl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[1-(2-methylpyridin-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.599738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4486232
• LogD (pH = 7.4): 2.2564862
• Log P: 2.9347396
• 摩尔折射率: 99.856 cm^3
• 极化性: 38.35117 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.04
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6