N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 693451
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCC)[nH]nnc1
• Canonical SMILES: CCCN(C(=O)c1cnn[nH]1)Cc1nccn1C
• InChI: InChI=1S/C11H16N6O/c1-3-5-17(8-10-12-4-6-16(10)2)11(18)9-7-13-15-14-9/h4,6-7H,3,5,8H2,1-2H3,(H,13,14,15)
• InChIKey: CHDTZYPIGYQZGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.393606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7418243
• LogD (pH = 7.4): -1.2541288
• Log P: -0.6295897
• 摩尔折射率: 67.9154 cm^3
• 极化性: 24.697104 Å^3
• 极化表面积: 79.7 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: -0.7
• LOG S: -1.72
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5