3-acetyl-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 772733
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N(Cc1ccc(F)cc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1[nH]nc(c1)C(=O)C)Cc1ccncc1
• InChI: InChI=1S/C19H17FN4O2/c1-13(25)17-10-18(23-22-17)19(26)24(12-15-6-8-21-9-7-15)11-14-2-4-16(20)5-3-14/h2-10H,11-12H2,1H3,(H,22,23)
• InChIKey: CIHIVMFJQWCNCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[(4-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-(4-fluorobenzyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8285255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7013129
• LogD (pH = 7.4): 1.6774335
• Log P: 1.812897
• 摩尔折射率: 95.8102 cm^3
• 极化性: 35.38484 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.08
• LOG S: -1.71
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6