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

• ChemBase编号: 754336
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n1c(c2cc(c3c(cc(NC(=O)CC)cc3)C)ccc2)cc[nH]1
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)C)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C19H19N3O/c1-3-19(23)21-16-7-8-17(13(2)11-16)14-5-4-6-15(12-14)18-9-10-20-22-18/h4-12H,3H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: MJGVRUJMEFYBCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.094823
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4092283
• LogD (pH = 7.4): 4.409396
• Log P: 4.4093986
• 摩尔折射率: 94.1769 cm^3
• 极化性: 37.6261 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: 3.97
• LOG S: -4.82
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4