2-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid

• ChemBase编号: 561669
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nnn(c1)CC1(CC1)Cn1nccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nnn(c1)CC1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H17N5O2/c23-16(24)14-5-2-1-4-13(14)15-10-22(20-19-15)12-17(6-7-17)11-21-9-3-8-18-21/h1-5,8-10H,6-7,11-12H2,(H,23,24)
• InChIKey: XLYHPCRIYJOCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid
• IUPAC传统名: 2-(1-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,2,3-triazol-4-yl)benzoic acid
• 别名: 2-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3176672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.32198486
• LogD (pH = 7.4): -0.91848093
• Log P: 2.289851
• 摩尔折射率: 110.1537 cm^3
• 极化性: 34.267105 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.42
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6