N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 581820
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: COCC(N(C(=O)c1[nH]nc(c1)c1ccc(o1)C)C)c1ccccn1
• InChI: InChI=1S/C18H20N4O3/c1-12-7-8-17(25-12)14-10-15(21-20-14)18(23)22(2)16(11-24-3)13-6-4-5-9-19-13/h4-10,16H,11H2,1-3H3,(H,20,21)
• InChIKey: JJWOHQADBVEYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-N-methyl-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.6582155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5289195
• LogD (pH = 7.4): 1.5186609
• Log P: 1.5415604
• 摩尔折射率: 93.5218 cm^3
• 极化性: 36.32241 Å^3
• 极化表面积: 84.25 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: 0.42
• LOG S: -0.74
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6