2-chloro-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-(2,2,2-trifluoroethoxy)pyridine-4-carbohydrazide

• ChemBase编号: 96146
• 分子式: C12H13ClF3N5O2
• 平均质量: 351.7121296
• 单一同位素质量: 351.07098702
• SMILES: n1c(cc(cc1OCC(F)(F)F)C(=O)NNC1=NCCCN1)Cl
• Canonical SMILES: Clc1nc(OCC(F)(F)F)cc(c1)C(=O)NNC1=NCCCN1
• InChI: InChI=1S/C12H13ClF3N5O2/c13-8-4-7(5-9(19-8)23-6-12(14,15)16)10(22)20-21-11-17-2-1-3-18-11/h4-5H,1-3,6H2,(H,20,22)(H2,17,18,21)
• InChIKey: LNFHLYNLBOMXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-(2,2,2-trifluoroethoxy)pyridine-4-carbohydrazide
• IUPAC传统名: 2-chloro-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-(2,2,2-trifluoroethoxy)pyridine-4-carbohydrazide
• 别名: 2-chloro-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)-6-(2,2,2-trifluoroethoxy)isonicotinohydrazide

登记号

• MDL号: MFCD01566756
• PubChem SID: 162082795
• PubChem CID: 574986

理论计算性质

• Acid pKa: 12.449756
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8847578
• LogD (pH = 7.4): 0.07886818
• Log P: 1.4808716
• 摩尔折射率: 87.9768 cm^3
• 极化性: 27.916183 Å^3
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true