3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]aniline

• ChemBase编号: 720772
• 分子式: C14H15N5S
• 平均质量: 285.3674
• 单一同位素质量: 285.10481651
• SMILES: c1(nnc(s1)C)c1cc(NCc2n[nH]c(c2)C)ccc1
• Canonical SMILES: Cc1[nH]nc(c1)CNc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C14H15N5S/c1-9-6-13(18-16-9)8-15-12-5-3-4-11(7-12)14-19-17-10(2)20-14/h3-7,15H,8H2,1-2H3,(H,16,18)
• InChIKey: DUNJUDBJWKEUIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]aniline
• IUPAC传统名: 3-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]aniline
• 别名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline

理论计算性质

JChem

• Acid pKa: 14.484682
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.677885
• LogD (pH = 7.4): 1.6785864
• Log P: 1.6785953
• 摩尔折射率: 94.0528 cm^3
• 极化性: 30.420471 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.71
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4