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

• ChemBase编号: 747992
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H18N6O2/c1-24-14-4-2-12(3-5-14)9-22-10-15(20-21-22)16(23)18-7-6-13-8-17-11-19-13/h2-5,8,10-11H,6-7,9H2,1H3,(H,17,19)(H,18,23)
• InChIKey: DNMKLAJBLHSZRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.700329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18258755
• LogD (pH = 7.4): 0.9196413
• Log P: 0.9716863
• 摩尔折射率: 99.7419 cm^3
• 极化性: 33.105804 Å^3
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.53
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7