4-{2-[(5E)-2-imino-2,5-dihydro-1,3-thiazol-5-ylidene]hydrazin-1-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 229555
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)N/N=C\1/SC(=N)N=C1
• Canonical SMILES: N=C1N=C/C(=N\Nc2c(C)n(n(c2=O)c2ccccc2)C)/S1
• InChI: InChI=1S/C14H14N6OS/c1-9-12(18-17-11-8-16-14(15)22-11)13(21)20(19(9)2)10-6-4-3-5-7-10/h3-8,15,18H,1-2H3/b15-14?,17-11+
• InChIKey: NXTDNWQDJHBKBR-HBLJHXSTSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(5E)-2-imino-2,5-dihydro-1,3-thiazol-5-ylidene]hydrazin-1-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{2-[(5E)-2-imino-1,3-thiazol-5-ylidene]hydrazin-1-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[N'-(2-Imino-2H-thiazol-5-ylidene)-hydrazino]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one

登记号

• MDL号: MFCD06654905
• PubChem SID: 164285465
• PubChem CID: 6408835

理论计算性质

• Acid pKa: 13.889103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.675517
• LogD (pH = 7.4): 1.678895
• Log P: 1.6789384
• 摩尔折射率: 108.679 cm^3
• 极化性: 32.14119 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.13

产品相关信息

• 纯度: 95%