N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 680657
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1n(c(c(c1C)CCC(=O)NC(c1ccc(cc1)C)c1ccncc1)C)C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H26N4O/c1-15-5-7-18(8-6-15)22(19-11-13-23-14-12-19)24-21(27)10-9-20-16(2)25-26(4)17(20)3/h5-8,11-14,22H,9-10H2,1-4H3,(H,24,27)
• InChIKey: LLLVZPMBNSKHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.212742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9267452
• LogD (pH = 7.4): 3.033955
• Log P: 3.03555
• 摩尔折射率: 119.1098 cm^3
• 极化性: 41.044167 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.01
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6