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

• ChemBase编号: 844659
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(nn(c1CCCc1c[nH]nc1)CC(=O)O)C1CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCCc1c[nH]nc1)C1CCCC1
• InChI: InChI=1S/C15H21N5O2/c21-14(22)10-20-13(7-3-4-11-8-16-17-9-11)18-15(19-20)12-5-1-2-6-12/h8-9,12H,1-7,10H2,(H,16,17)(H,21,22)
• InChIKey: VFGCIYGOVQJSBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7381468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60332364
• LogD (pH = 7.4): -0.9229997
• Log P: 2.16709
• 摩尔折射率: 93.4977 cm^3
• 极化性: 30.6755 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7