[amino(4-tert-butylphenyl)methylidene]amino 3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)prop-2-enoate

• ChemBase编号: 81623
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1(c(c(c(n1)C)/C=C/C(=O)O/N=C(/c1ccc(cc1)C(C)(C)C)\N)Cl)C
• Canonical SMILES: O=C(/C=C/c1c(C)nn(c1Cl)C)O/N=C(/c1ccc(cc1)C(C)(C)C)\N
• InChI: InChI=1S/C19H23ClN4O2/c1-12-15(17(20)24(5)22-12)10-11-16(25)26-23-18(21)13-6-8-14(9-7-13)19(2,3)4/h6-11H,1-5H3,(H2,21,23)
• InChIKey: QSVXHVBLAGVREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(4-tert-butylphenyl)methylidene]amino 3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)prop-2-enoate
• IUPAC传统名: [amino(4-tert-butylphenyl)methylidene]amino 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
• 别名: O1-[3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)acryloyl]-4-(tert-butyl)benzene-1-carbohydroximamide

登记号

• MDL号: MFCD00122290
• PubChem SID: 162068742
• PubChem CID: 5920379

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0312843
• LogD (pH = 7.4): 4.0492983
• Log P: 4.049533
• 摩尔折射率: 115.6146 cm^3
• 极化性: 39.26704 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true