3-(cyclopropylmethyl)-1-ethyl-5-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole

• ChemBase编号: 640788
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: c1(c2c(nc(s2)CC)C)nc(nn1CC)CC1CC1
• Canonical SMILES: CCc1nc(c(s1)c1nc(nn1CC)CC1CC1)C
• InChI: InChI=1S/C14H20N4S/c1-4-12-15-9(3)13(19-12)14-16-11(8-10-6-7-10)17-18(14)5-2/h10H,4-8H2,1-3H3
• InChIKey: SJZAONNKVSSXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-ethyl-5-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(cyclopropylmethyl)-1-ethyl-5-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1,2,4-triazole
• 别名: 3-(cyclopropylmethyl)-1-ethyl-5-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0367591
• LogD (pH = 7.4): 3.036992
• Log P: 3.0369952
• 摩尔折射率: 99.236 cm^3
• 极化性: 29.838606 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.9
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5