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

• ChemBase编号: 516445
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(nc(nn1CC(=O)O)C1COCC1)c1c([nH]nc1C)C1CC1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1c(C)n[nH]c1C1CC1)C1COCC1
• InChI: InChI=1S/C15H19N5O3/c1-8-12(13(18-17-8)9-2-3-9)15-16-14(10-4-5-23-7-10)19-20(15)6-11(21)22/h9-10H,2-7H2,1H3,(H,17,18)(H,21,22)
• InChIKey: GRYMSQVJEXNFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(3-cyclopropyl-5-methyl-2H-pyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.8098319
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8901078
• LogD (pH = 7.4): -2.4567525
• Log P: 0.58326554
• 摩尔折射率: 104.5638 cm^3
• 极化性: 31.34467 Å^3
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.2
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 5