2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 621336
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)Cc1c([nH]nc1C)C)CC(=O)O
• Canonical SMILES: COc1ccccc1Cc1nc(n(n1)CC(=O)O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H21N5O3/c1-11-14(12(2)21-20-11)9-17-19-16(22-23(17)10-18(24)25)8-13-6-4-5-7-15(13)26-3/h4-7H,8-10H2,1-3H3,(H,20,21)(H,24,25)
• InChIKey: CLJPPMDAEZIEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxybenzyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7029202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.09508605
• LogD (pH = 7.4): -1.44835
• Log P: 1.2780219
• 摩尔折射率: 108.6208 cm^3
• 极化性: 36.055885 Å^3
• 极化表面积: 105.92 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: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.95
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 7