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

• ChemBase编号: 608014
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c1(C(=O)NC(c2c(C)cccc2)c2ccncc2)[nH]nnc1
• Canonical SMILES: Cc1ccccc1C(c1ccncc1)NC(=O)c1[nH]nnc1
• InChI: InChI=1S/C16H15N5O/c1-11-4-2-3-5-13(11)15(12-6-8-17-9-7-12)19-16(22)14-10-18-21-20-14/h2-10,15H,1H3,(H,19,22)(H,18,20,21)
• InChIKey: BAAUQKAXTHCECU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1790233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5035027
• LogD (pH = 7.4): 0.5761149
• Log P: 1.4326134
• 摩尔折射率: 83.7347 cm^3
• 极化性: 30.992693 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 1.97
• LOG S: -1.72
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4