2-[3-(2-methoxyethyl)-5-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 549773
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: n1(c(nc(n1)CCOC)CCn1ncc(c1)C)CC(=O)O
• Canonical SMILES: COCCc1nn(c(n1)CCn1ncc(c1)C)CC(=O)O
• InChI: InChI=1S/C13H19N5O3/c1-10-7-14-17(8-10)5-3-12-15-11(4-6-21-2)16-18(12)9-13(19)20/h7-8H,3-6,9H2,1-2H3,(H,19,20)
• InChIKey: IHUXZZPPOTXLNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.50955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4614885
• LogD (pH = 7.4): -2.8403625
• Log P: 0.32103518
• 摩尔折射率: 98.5809 cm^3
• 极化性: 28.393429 Å^3
• 极化表面积: 95.06 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.26
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 8