1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(difluoromethyl)sulfanyl]-5-[(pyridin-2-ylmethyl)amino]-1H-pyrazole-3-carbonitrile

• ChemBase编号: 129198
• 分子式: C18H10Cl2F5N5S
• 平均质量: 494.268516
• 单一同位素质量: 492.99541281
• SMILES: Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(C#N)c(SC(F)F)c1NCc1ncccc1
• Canonical SMILES: N#Cc1nn(c(c1SC(F)F)NCc1ccccn1)c1c(Cl)cc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2
• InChIKey: MWMQNVGAHVXSPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(difluoromethyl)sulfanyl]-5-[(pyridin-2-ylmethyl)amino]-1H-pyrazole-3-carbonitrile
• IUPAC传统名: pyriprole
• 别名: Pyriprole

登记号

• CAS号: 394730-71-3
• PubChem SID: 162223495
• PubChem CID: 12056859
• 美国药典/FDA物质标识码: 69OX73ZVJN
• 维基百科标题: Pyriprole

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 6.2181926
• LogD (pH = 7.4): 6.224974
• Log P: 6.2250614
• 摩尔折射率: 109.6699 cm^3
• 极化性: 40.473217 Å^3
• 极化表面积: 66.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false