N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase编号: 615000
• 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)C(CC)CC)NC(=O)c1ccc(c2ncn[nH]2)cc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1ccc(cc1)c1ncn[nH]1)C)CC
• InChI: InChI=1S/C18H22N6O/c1-4-15(5-2)24-16(10-12(3)23-24)21-18(25)14-8-6-13(7-9-14)17-19-11-20-22-17/h6-11,15H,4-5H2,1-3H3,(H,21,25)(H,19,20,22)
• InChIKey: FQQQZBFWODRERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide
• IUPAC传统名: N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-4-(2H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.241849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1730719
• LogD (pH = 7.4): 3.1176317
• Log P: 3.1745143
• 摩尔折射率: 120.5182 cm^3
• 极化性: 36.82816 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 3.05
• LOG S: -4.27
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6