N-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 698932
• 分子式: C18H19ClFN5O
• 平均质量: 375.8277632
• 单一同位素质量: 375.12621615
• SMILES: c1(c2cc(n(n2)C)C(=O)NCc2c(F)cccc2Cl)c(nn(c1C)C)C
• Canonical SMILES: Fc1cccc(c1CNC(=O)c1cc(nn1C)c1c(C)nn(c1C)C)Cl
• InChI: InChI=1S/C18H19ClFN5O/c1-10-17(11(2)24(3)22-10)15-8-16(25(4)23-15)18(26)21-9-12-13(19)6-5-7-14(12)20/h5-8H,9H2,1-4H3,(H,21,26)
• InChIKey: OMJLZHUSCKVULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.521779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6574838
• LogD (pH = 7.4): 2.658497
• Log P: 2.6585102
• 摩尔折射率: 121.8566 cm^3
• 极化性: 37.786278 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.55
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4