N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 565190
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)CCCn1ncnc1
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)CCCn1cncn1
• InChI: InChI=1S/C18H22N6O/c1-14-5-3-6-16(9-14)11-24-17(10-15(2)22-24)21-18(25)7-4-8-23-13-19-12-20-23/h3,5-6,9-10,12-13H,4,7-8,11H2,1-2H3,(H,21,25)
• InChIKey: LVTDAEVWXIBBJT-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}-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.504753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0381286
• LogD (pH = 7.4): 2.0389502
• Log P: 2.0389612
• 摩尔折射率: 120.3538 cm^3
• 极化性: 36.107582 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.61
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7