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

• ChemBase编号: 603710
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(n(nc1C1CCCC1)CC(=O)O)Cc1c([nH]nc1C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1Cc1c(C)n[nH]c1C)C1CCCC1
• InChI: InChI=1S/C15H21N5O2/c1-9-12(10(2)18-17-9)7-13-16-15(11-5-3-4-6-11)19-20(13)8-14(21)22/h11H,3-8H2,1-2H3,(H,17,18)(H,21,22)
• InChIKey: WZBHLEGLANLXHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8788319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13975184
• LogD (pH = 7.4): -1.3964301
• Log P: 1.3677495
• 摩尔折射率: 94.0369 cm^3
• 极化性: 30.595627 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.41
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5