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

• ChemBase编号: 758142
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)CCCn1ncnc1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)CCCn1ncnc1)C
• InChI: InChI=1S/C19H24N6O2/c1-14(23-19(26)5-4-10-24-13-20-12-22-24)18-11-21-25(15(18)2)16-6-8-17(27-3)9-7-16/h6-9,11-14H,4-5,10H2,1-3H3,(H,23,26)
• InChIKey: DLYGPQBPWSXJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.876824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4033943
• LogD (pH = 7.4): 1.4037293
• Log P: 1.4037336
• 摩尔折射率: 115.3994 cm^3
• 极化性: 39.46192 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.58
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 8