3-(2-{2-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 765807
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c1(c2n(ccn2)CCc2[nH]c(=O)[nH]n2)sc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H16N6OS/c1-11-4-2-3-5-12(11)16-19-10-13(25-16)15-18-7-9-23(15)8-6-14-20-17(24)22-21-14/h2-5,7,9-10H,6,8H2,1H3,(H2,20,21,22,24)
• InChIKey: NQLUCVLAPCIJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-{2-[2-(2-methylphenyl)-1,3-thiazol-5-yl]imidazol-1-yl}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(2-{2-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.561136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.49141
• LogD (pH = 7.4): 2.6456397
• Log P: 2.675396
• 摩尔折射率: 115.4523 cm^3
• 极化性: 36.879074 Å^3
• 极化表面积: 84.2 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.08
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5