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

• ChemBase编号: 604851
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)CCn1ncnc1
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)CCn1cncn1
• InChI: InChI=1S/C17H20N6O/c1-13-4-3-5-15(8-13)10-23-16(9-14(2)21-23)20-17(24)6-7-22-12-18-11-19-22/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,20,24)
• InChIKey: WKGYBOXFBYHBDV-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}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.465996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.749471
• LogD (pH = 7.4): 1.7502891
• Log P: 1.7502999
• 摩尔折射率: 115.5988 cm^3
• 极化性: 34.269424 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.28
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6