5-[(3-hydroxypropyl)(naphthalen-1-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 493589
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1c2c(ccc1)cccc2)CCCO
• Canonical SMILES: OCCCN(C(=O)c1[nH]cnc1C(=O)O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H19N3O4/c23-10-4-9-22(18(24)16-17(19(25)26)21-12-20-16)11-14-7-3-6-13-5-1-2-8-15(13)14/h1-3,5-8,12,23H,4,9-11H2,(H,20,21)(H,25,26)
• InChIKey: UGCFFOPDHBWZRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxypropyl)(naphthalen-1-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[(3-hydroxypropyl)(naphthalen-1-ylmethyl)carbamoyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[(3-hydroxypropyl)(1-naphthylmethyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3258855
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.51455355
• LogD (pH = 7.4): -1.9122838
• Log P: 0.79895914
• 摩尔折射率: 96.8668 cm^3
• 极化性: 37.401493 Å^3
• 极化表面积: 106.52 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: 3
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 7