N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 682760
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1nc2c(o1)ccc(c2)OC
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1nc2c(o1)ccc(c2)OC
• InChI: InChI=1S/C17H20N4O3/c1-4-7-21-11(2)13(9-19-21)17(22)18-10-16-20-14-8-12(23-3)5-6-15(14)24-16/h5-6,8-9H,4,7,10H2,1-3H3,(H,18,22)
• InChIKey: GZONJJXLNUUHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.385357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5408564
• LogD (pH = 7.4): 1.5409008
• Log P: 1.5409018
• 摩尔折射率: 100.4267 cm^3
• 极化性: 34.63883 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.65
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6