2-{3-cyclopentyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 422808
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(n(nc1C1CCCC1)CC(=O)O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cccc(c1)Cn1cccn1)C1CCCC1
• InChI: InChI=1S/C19H21N5O2/c25-17(26)13-24-19(21-18(22-24)15-6-1-2-7-15)16-8-3-5-14(11-16)12-23-10-4-9-20-23/h3-5,8-11,15H,1-2,6-7,12-13H2,(H,25,26)
• InChIKey: MNHKTAXXAUSHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopentyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-cyclopentyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-cyclopentyl-5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8592083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7325261
• LogD (pH = 7.4): 0.11832787
• Log P: 3.2775965
• 摩尔折射率: 130.0633 cm^3
• 极化性: 37.280766 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: 2.53
• LOG S: -3.53
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6