N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 728224
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1c([nH]nc1)c1ccccc1)C)C)C
• Canonical SMILES: CN(C(=O)CCc1c(C)nn(c1C)C)Cc1cn[nH]c1c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-14-18(15(2)25(4)23-14)10-11-19(26)24(3)13-17-12-21-22-20(17)16-8-6-5-7-9-16/h5-9,12H,10-11,13H2,1-4H3,(H,21,22)
• InChIKey: OZUPRZMHRLNULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-2H-pyrazol-4-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.480849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0480287
• LogD (pH = 7.4): 2.0505793
• Log P: 2.0506475
• 摩尔折射率: 115.5405 cm^3
• 极化性: 40.18367 Å^3
• 极化表面积: 66.81 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: 1.28
• LOG S: -2.86
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6