N-[1-(furan-2-yl)ethyl]-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 593812
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(C(=O)N(C(c2occc2)C)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(C(c1ccco1)C)C
• InChI: InChI=1S/C14H19N3O2/c1-4-6-11-9-12(16-15-11)14(18)17(3)10(2)13-7-5-8-19-13/h5,7-10H,4,6H2,1-3H3,(H,15,16)
• InChIKey: FPQSTJQFIOVZIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762347
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9730488
• LogD (pH = 7.4): 1.9713559
• Log P: 1.9731928
• 摩尔折射率: 73.7364 cm^3
• 极化性: 27.418575 Å^3
• 极化表面积: 62.13 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: 2.34
• LOG S: -3.11
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5