N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 710880
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H23N5O/c1-4-17(23-10-6-9-20-23)19(25)21-18-12-15(3)22-24(18)13-16-8-5-7-14(2)11-16/h5-12,17H,4,13H2,1-3H3,(H,21,25)
• InChIKey: AQPLGGRILPBVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-2-(pyrazol-1-yl)butanamide
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.939697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2904282
• LogD (pH = 7.4): 3.2910838
• Log P: 3.2910933
• 摩尔折射率: 120.7432 cm^3
• 极化性: 36.9813 Å^3
• 极化表面积: 64.74 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: 3.12
• LOG S: -4.32
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6