1,3-diethyl 2-{[(1-methyl-1H-pyrazol-5-yl)amino]methylidene}propanedioate

• ChemBase编号: 81733
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: n1(c(ccn1)NC=C(C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(=CNc1ccnn1C)C(=O)OCC
• InChI: InChI=1S/C12H17N3O4/c1-4-18-11(16)9(12(17)19-5-2)8-13-10-6-7-14-15(10)3/h6-8,13H,4-5H2,1-3H3
• InChIKey: AZJHGCZMCJWWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-{[(1-methyl-1H-pyrazol-5-yl)amino]methylidene}propanedioate
• IUPAC传统名: 1,3-diethyl 2-{[(2-methylpyrazol-3-yl)amino]methylidene}propanedioate
• 别名: diethyl 2-{[(1-methyl-1H-pyrazol-5-yl)amino]methylene}malonate

登记号

• MDL号: MFCD01570152
• PubChem SID: 162068852
• PubChem CID: 2777690

理论计算性质

• Acid pKa: 10.763221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9529409
• LogD (pH = 7.4): 0.95311826
• Log P: 0.95330155
• 摩尔折射率: 80.526 cm^3
• 极化性: 26.143267 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true