4-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 752681
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2c(n[nH]c2)C(=O)O)C1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H15N5O2/c21-15(22)13-9(5-16-19-13)6-20-7-10(8-20)14-17-11-3-1-2-4-12(11)18-14/h1-5,10H,6-8H2,(H,16,19)(H,17,18)(H,21,22)
• InChIKey: XQWWMEPSBYECPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8129106
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4261208
• LogD (pH = 7.4): -1.480509
• Log P: -1.343416
• 摩尔折射率: 80.8097 cm^3
• 极化性: 31.467386 Å^3
• 极化表面积: 97.9 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: 5
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.72
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4