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

• ChemBase编号: 831020
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)C(Cn1ncnc1)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)C(Cn1ncnc1)C)C)CC
• InChI: InChI=1S/C15H24N6O/c1-5-13(6-2)21-14(7-12(4)19-21)18-15(22)11(3)8-20-10-16-9-17-20/h7,9-11,13H,5-6,8H2,1-4H3,(H,18,22)
• InChIKey: NJNYRDZZSVNDAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.398487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8729776
• LogD (pH = 7.4): 1.8738084
• Log P: 1.8738195
• 摩尔折射率: 108.7349 cm^3
• 极化性: 32.131638 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: 1.94
• LOG S: -3.08
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7