N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 594050
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)c1nc(ncc1)C(C)C
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)c1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C19H20FN5O/c1-12(2)17-21-8-7-16(23-17)19(26)24-18-13(3)10-22-25(18)11-14-5-4-6-15(20)9-14/h4-10,12H,11H2,1-3H3,(H,24,26)
• InChIKey: ACNYQEFVJVNLPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-isopropylpyrimidine-4-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-isopropylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.342624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8774753
• LogD (pH = 7.4): 3.8775253
• Log P: 3.8775308
• 摩尔折射率: 109.7365 cm^3
• 极化性: 36.21336 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.98
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5