N-methyl-N-[1-(pyridin-3-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 822774
• 分子式: C11H13N5O
• 平均质量: 231.25382
• 单一同位素质量: 231.11201006
• SMILES: c1(C(=O)N(C(c2cnccc2)C)C)ncn[nH]1
• Canonical SMILES: CN(C(=O)c1ncn[nH]1)C(c1cccnc1)C
• InChI: InChI=1S/C11H13N5O/c1-8(9-4-3-5-12-6-9)16(2)11(17)10-13-7-14-15-10/h3-8H,1-2H3,(H,13,14,15)
• InChIKey: VGXYUPMRIAVNIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-3-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-3-yl)ethyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-methyl-N-(1-pyridin-3-ylethyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1788263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.037472103
• LogD (pH = 7.4): -0.9212274
• Log P: -0.020581828
• 摩尔折射率: 64.143 cm^3
• 极化性: 23.350082 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -0.3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3