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

• ChemBase编号: 95760
• 分子式: C19H20ClF3N4O2
• 平均质量: 428.8359096
• 单一同位素质量: 428.12268824
• SMILES: n1c(c(c(n1C)Cl)/C=C/C(=O)O/N=C(/c1ccc(cc1)C(C)(C)C)\N)C(F)(F)F
• Canonical SMILES: O=C(/C=C/c1c(Cl)n(nc1C(F)(F)F)C)O/N=C(/c1ccc(cc1)C(C)(C)C)\N
• InChI: InChI=1S/C19H20ClF3N4O2/c1-18(2,3)12-7-5-11(6-8-12)17(24)26-29-14(28)10-9-13-15(19(21,22)23)25-27(4)16(13)20/h5-10H,1-4H3,(H2,24,26)
• InChIKey: CKUQCXNQOACOOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(4-tert-butylphenyl)methylidene]amino 3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enoate
• IUPAC传统名: [amino(4-tert-butylphenyl)methylidene]amino 3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
• 别名: 4-(tert-butyl)-N'-({3-[5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]allanoyl}oxy)benzenecarboximidamide

登记号

• MDL号: MFCD01570131
• PubChem SID: 162082409
• PubChem CID: 9582292

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1638284
• LogD (pH = 7.4): 5.1816297
• Log P: 5.1818614
• 摩尔折射率: 116.6248 cm^3
• 极化性: 38.68506 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false