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

• ChemBase编号: 839467
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(nc(cc1C)C)C(C(=O)NCc1ccc(n2ncnc2)cc1)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H20N6O/c1-12-8-13(2)23(21-12)14(3)17(24)19-9-15-4-6-16(7-5-15)22-11-18-10-20-22/h4-8,10-11,14H,9H2,1-3H3,(H,19,24)
• InChIKey: UDOKOVYNVRBTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}propanamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.789383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3168371
• LogD (pH = 7.4): 1.3192594
• Log P: 1.3192904
• 摩尔折射率: 104.1484 cm^3
• 极化性: 35.017944 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.68
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5