5-(2-{4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine

• ChemBase编号: 661158
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)nnn(c1)CCc1sc(nn1)N
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nnn(c1)CCc1nnc(s1)N
• InChI: InChI=1S/C17H18N8S/c1-11-8-12(2)16(14(9-11)25-6-3-5-19-25)13-10-24(23-20-13)7-4-15-21-22-17(18)26-15/h3,5-6,8-10H,4,7H2,1-2H3,(H2,18,22)
• InChIKey: KKRVKSJFOQDHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-(2-{4-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine
• 别名: 5-(2-{4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}ethyl)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.950808
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8309135
• LogD (pH = 7.4): 2.8309884
• Log P: 2.8309894
• 摩尔折射率: 114.6706 cm^3
• 极化性: 38.980934 Å^3
• 极化表面积: 100.33 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: 2.32
• LOG S: -3.85
• 极化表面积: 100.33 Å^2
• 可自由旋转的化学键: 5