N-[2-(5-methylfuran-2-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 447835
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C14H19N3O2/c1-10(2)17-9-12(8-16-17)14(18)15-7-6-13-5-4-11(3)19-13/h4-5,8-10H,6-7H2,1-3H3,(H,15,18)
• InChIKey: WHWFNKFQEKPVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(5-methylfuran-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[2-(5-methyl-2-furyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.412812
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2930338
• LogD (pH = 7.4): 1.2930455
• Log P: 1.293046
• 摩尔折射率: 85.1225 cm^3
• 极化性: 27.344486 Å^3
• 极化表面积: 60.06 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: 1
• Log P: 1.74
• LOG S: -2.59
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 5