5-amino-4-chloro-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 343855
• 分子式: C16H16ClFN6O
• 平均质量: 362.7892432
• 单一同位素质量: 362.10581506
• SMILES: n1(nc(c(c1C)CNC(=O)c1c(c([nH]n1)N)Cl)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)c1n[nH]c(c1Cl)N)C
• InChI: InChI=1S/C16H16ClFN6O/c1-8-12(7-20-16(25)14-13(17)15(19)22-21-14)9(2)24(23-8)11-5-3-10(18)4-6-11/h3-6H,7H2,1-2H3,(H,20,25)(H3,19,21,22)
• InChIKey: KNYYDCUVUBZTDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.398827
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8850405
• LogD (pH = 7.4): 1.8816944
• Log P: 1.8859313
• 摩尔折射率: 95.0389 cm^3
• 极化性: 34.81582 Å^3
• 极化表面积: 101.62 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: 3
• Log P: 1.98
• LOG S: -3.54
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 4