N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide

• ChemBase编号: 712378
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(cc(oc1CC)C(=O)NCc1n[nH]c(c1)C1CC1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCc1n[nH]c(c1)C1CC1)CC
• InChI: InChI=1S/C19H28N4O2/c1-4-17-14(12-23(5-2)6-3)9-18(25-17)19(24)20-11-15-10-16(22-21-15)13-7-8-13/h9-10,13H,4-8,11-12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: BGWLXTQVJGVBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[(diethylamino)methyl]-5-ethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.770059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41966644
• LogD (pH = 7.4): 1.354589
• Log P: 2.218365
• 摩尔折射率: 100.2585 cm^3
• 极化性: 37.332645 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.01
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 9