2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 403828
• 分子式: C17H18N6O4
• 平均质量: 370.36262
• 单一同位素质量: 370.13895309
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1n[nH]c(c1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C17H18N6O4/c1-10-5-12(20-19-10)7-18-16(24)8-22-17(25)23(11(2)21-22)13-3-4-14-15(6-13)27-9-26-14/h3-6H,7-9H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: SIONWKFELUNAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[4-(1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.813295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.37292767
• LogD (pH = 7.4): 0.37308913
• Log P: 0.3730927
• 摩尔折射率: 94.2345 cm^3
• 极化性: 35.665653 Å^3
• 极化表面积: 112.15 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: 6
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.42
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 5