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

• ChemBase编号: 553584
• 分子式: C17H18N8OS
• 平均质量: 382.44282
• 单一同位素质量: 382.13242824
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1nnn(c1)C(c1sc(nn1)N)C
• Canonical SMILES: Nc1nnc(s1)C(n1nnc(c1)c1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C17H18N8OS/c1-10-14(16(26)25(23(10)3)12-7-5-4-6-8-12)13-9-24(22-19-13)11(2)15-20-21-17(18)27-15/h4-9,11H,1-3H3,(H2,18,21)
• InChIKey: TUBCUAUBIMSVSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.71693
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3166608
• LogD (pH = 7.4): 1.316668
• Log P: 1.3166682
• 摩尔折射率: 115.6957 cm^3
• 极化性: 37.80884 Å^3
• 极化表面积: 106.06 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.27
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 4