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

• ChemBase编号: 523140
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(C(=O)N(Cc2oc(cc2)C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1ccc(o1)C)C)C
• InChI: InChI=1S/C15H21N3O2/c1-5-8-18-10-14(12(3)16-18)15(19)17(4)9-13-7-6-11(2)20-13/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: IJWZWTDWSNJNFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6939461
• LogD (pH = 7.4): 1.6940782
• Log P: 1.6940799
• 摩尔折射率: 89.8505 cm^3
• 极化性: 29.100536 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.68
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 5