4-[1-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 373779
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(c2nc(nn2CCO)Cc2c(OC)cccc2)c(c([nH]c1C)C(=O)O)C
• Canonical SMILES: OCCn1nc(nc1c1c(C)[nH]c(c1C)C(=O)O)Cc1ccccc1OC
• InChI: InChI=1S/C19H22N4O4/c1-11-16(12(2)20-17(11)19(25)26)18-21-15(22-23(18)8-9-24)10-13-6-4-5-7-14(13)27-3/h4-7,20,24H,8-10H2,1-3H3,(H,25,26)
• InChIKey: IIZDIMGAEHKZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-hydroxyethyl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-[2-(2-hydroxyethyl)-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• 别名: 4-[1-(2-hydroxyethyl)-3-(2-methoxybenzyl)-1H-1,2,4-triazol-5-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4841135
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.27109408
• LogD (pH = 7.4): -1.1411122
• Log P: 2.2825508
• 摩尔折射率: 123.4223 cm^3
• 极化性: 38.218464 Å^3
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.72
• LOG S: -4.22
• 极化表面积: 113.26 Å^2
• 可自由旋转的化学键: 7