2-[3-cyclopentyl-5-(3-methoxy-5-methylthiophen-2-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 730366
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(c2c(cc(s2)C)OC)nc(nn1CC(=O)O)C1CCCC1
• Canonical SMILES: COc1cc(sc1c1nc(nn1CC(=O)O)C1CCCC1)C
• InChI: InChI=1S/C15H19N3O3S/c1-9-7-11(21-2)13(22-9)15-16-14(10-5-3-4-6-10)17-18(15)8-12(19)20/h7,10H,3-6,8H2,1-2H3,(H,19,20)
• InChIKey: COJGTOXQOMSCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopentyl-5-(3-methoxy-5-methylthiophen-2-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-cyclopentyl-5-(3-methoxy-5-methylthiophen-2-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-cyclopentyl-5-(3-methoxy-5-methyl-2-thienyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.4136376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3164754
• LogD (pH = 7.4): 0.54531395
• Log P: 3.4358215
• 摩尔折射率: 104.9567 cm^3
• 极化性: 32.12264 Å^3
• 极化表面积: 77.24 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: 1
• Log P: 2.76
• LOG S: -3.51
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5