5-[(3-chloro-4-methylphenyl)amino]-1-methyl-1H-pyrazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase编号: 82267
• 分子式: C15H21ClN3O3PS
• 平均质量: 389.837301
• 单一同位素质量: 389.07297686
• SMILES: n1c(cc(n1C)Nc1cc(c(cc1)C)Cl)OP(=S)(OCC)OCC
• Canonical SMILES: CCOP(=S)(Oc1nn(c(c1)Nc1ccc(c(c1)Cl)C)C)OCC
• InChI: InChI=1S/C15H21ClN3O3PS/c1-5-20-23(24,21-6-2)22-15-10-14(19(4)18-15)17-12-8-7-11(3)13(16)9-12/h7-10,17H,5-6H2,1-4H3
• InChIKey: PLECEEWGAUCPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-chloro-4-methylphenyl)amino]-1-methyl-1H-pyrazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC传统名: 5-[(3-chloro-4-methylphenyl)amino]-1-methylpyrazol-3-yl ethyl ethoxy(sulfanylidene)phosphonite
• 别名: O-[5-(3-chloro-4-methylanilino)-1-methyl-1H-pyrazol-3-yl] O,O-diethyl phosphothioate

登记号

• MDL号: MFCD02180334
• PubChem SID: 162069386
• PubChem CID: 2778302

理论计算性质

• Acid pKa: 18.770746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0442085
• LogD (pH = 7.4): 5.0442224
• Log P: 5.044223
• 摩尔折射率: 112.1669 cm^3
• 极化性: 39.407997 Å^3
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false