N-{4-methyl-2-[3-(1H-pyrazol-3-yl)phenyl]phenyl}propanamide

• ChemBase编号: 735751
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1(c(NC(=O)CC)ccc(c1)C)c1cc(c2n[nH]cc2)ccc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1c1cccc(c1)c1cc[nH]n1)C
• InChI: InChI=1S/C19H19N3O/c1-3-19(23)21-18-8-7-13(2)11-16(18)14-5-4-6-15(12-14)17-9-10-20-22-17/h4-12H,3H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: ODNXKCZTHQDDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methyl-2-[3-(1H-pyrazol-3-yl)phenyl]phenyl}propanamide
• IUPAC传统名: N-{4-methyl-2-[3-(1H-pyrazol-3-yl)phenyl]phenyl}propanamide
• 别名: N-[5-methyl-3'-(1H-pyrazol-3-yl)-2-biphenylyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.773375
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.409229
• LogD (pH = 7.4): 4.409396
• Log P: 4.4093986
• 摩尔折射率: 94.1769 cm^3
• 极化性: 37.629704 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.2
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4