N-(butan-2-yl)-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 395180
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CC)C)ncn[nH]1
• Canonical SMILES: CCC(N(C(=O)c1ncn[nH]1)Cc1cccnc1)C
• InChI: InChI=1S/C13H17N5O/c1-3-10(2)18(8-11-5-4-6-14-7-11)13(19)12-15-9-16-17-12/h4-7,9-10H,3,8H2,1-2H3,(H,15,16,17)
• InChIKey: OGVDUPBPWMZKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-N-(sec-butyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-(sec-butyl)-N-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1759973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9127169
• LogD (pH = 7.4): -0.0445187
• Log P: 0.8509519
• 摩尔折射率: 73.4156 cm^3
• 极化性: 27.018385 Å^3
• 极化表面积: 74.77 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: 0.67
• LOG S: -0.36
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5