3-{[(4-fluorophenyl)methyl]amino}-N-[(3-methyl-1H-pyrazol-5-yl)methyl]benzamide

• ChemBase编号: 768112
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: n1[nH]c(cc1C)CNC(=O)c1cc(NCc2ccc(F)cc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc(c1)C(=O)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C19H19FN4O/c1-13-9-18(24-23-13)12-22-19(25)15-3-2-4-17(10-15)21-11-14-5-7-16(20)8-6-14/h2-10,21H,11-12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: JJWBNLKVPWQETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]amino}-N-[(3-methyl-1H-pyrazol-5-yl)methyl]benzamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]amino}-N-[(5-methyl-2H-pyrazol-3-yl)methyl]benzamide
• 别名: 3-[(4-fluorobenzyl)amino]-N-[(3-methyl-1H-pyrazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.48714
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4645236
• LogD (pH = 7.4): 2.4675057
• Log P: 2.4675438
• 摩尔折射率: 97.8249 cm^3
• 极化性: 35.396385 Å^3
• 极化表面积: 69.81 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: 2
• 质子供体: 3
• Log P: 2.63
• LOG S: -3.92
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6