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

• ChemBase编号: 314943
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(c2c(nc(s2)NCC)C)nc(nn1CC(=O)O)C1CCCC1
• Canonical SMILES: CCNc1nc(c(s1)c1nc(nn1CC(=O)O)C1CCCC1)C
• InChI: InChI=1S/C15H21N5O2S/c1-3-16-15-17-9(2)12(23-15)14-18-13(10-6-4-5-7-10)19-20(14)8-11(21)22/h10H,3-8H2,1-2H3,(H,16,17)(H,21,22)
• InChIKey: IIXKZXHLHSLXOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2700915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3202696
• LogD (pH = 7.4): -0.42105287
• Log P: 2.410902
• 摩尔折射率: 110.547 cm^3
• 极化性: 33.55139 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 2.31
• LOG S: -3.22
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6