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

• ChemBase编号: 390193
• 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(Cn1nccc1)C
• Canonical SMILES: O=C(C(Cn1cccn1)C)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H23N5O/c1-14-6-4-7-17(10-14)13-24-18(11-16(3)22-24)21-19(25)15(2)12-23-9-5-8-20-23/h4-11,15H,12-13H2,1-3H3,(H,21,25)
• InChIKey: OMZXKRLQWASUIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.389223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9790893
• LogD (pH = 7.4): 2.9797964
• Log P: 2.979806
• 摩尔折射率: 120.9992 cm^3
• 极化性: 36.981953 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: 2.83
• LOG S: -4.08
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6