5-({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase编号: 391014
• 分子式: C13H18N6O4
• 平均质量: 322.31982
• 单一同位素质量: 322.13895309
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: CC(c1nncn1CCCOC)NC(=O)c1c(nc[nH]1)C(=O)O
• InChI: InChI=1S/C13H18N6O4/c1-8(11-18-16-7-19(11)4-3-5-23-2)17-12(20)9-10(13(21)22)15-6-14-9/h6-8H,3-5H2,1-2H3,(H,14,15)(H,17,20)(H,21,22)
• InChIKey: MWFLERAWLXYSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-({1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• 别名: 5-[({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)carbonyl]-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4695961
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.297058
• LogD (pH = 7.4): -4.7041516
• Log P: -2.0246732
• 摩尔折射率: 82.1597 cm^3
• 极化性: 29.731525 Å^3
• 极化表面积: 135.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.63
• LOG S: -2.32
• 极化表面积: 135.02 Å^2
• 可自由旋转的化学键: 8