4-chloro-N-cyclohexyl-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 727973
• 分子式: C18H21ClFN3O
• 平均质量: 349.8302432
• 单一同位素质量: 349.13571821
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)C2CCCCC2)c(cn(n1)C)Cl
• Canonical SMILES: O=C(c1nn(cc1Cl)C)N(C1CCCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21ClFN3O/c1-22-12-16(19)17(21-22)18(24)23(15-5-3-2-4-6-15)11-13-7-9-14(20)10-8-13/h7-10,12,15H,2-6,11H2,1H3
• InChIKey: JQPPWAJBGNDULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-cyclohexyl-N-[(4-fluorophenyl)methyl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-cyclohexyl-N-[(4-fluorophenyl)methyl]-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-cyclohexyl-N-(4-fluorobenzyl)-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3554387
• LogD (pH = 7.4): 4.3554387
• Log P: 4.3554387
• 摩尔折射率: 104.1092 cm^3
• 极化性: 35.107655 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.76
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4