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

• ChemBase编号: 825761
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)Nc2c(cnn2CCCC)C)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1cc(oc1C)CN(CC)CC)C
• InChI: InChI=1S/C19H30N4O2/c1-6-9-10-23-18(14(4)12-20-23)21-19(24)17-11-16(25-15(17)5)13-22(7-2)8-3/h11-12H,6-10,13H2,1-5H3,(H,21,24)
• InChIKey: QGEFHGIQNZSWFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.634552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75298136
• LogD (pH = 7.4): 2.5260513
• Log P: 3.3344228
• 摩尔折射率: 114.2435 cm^3
• 极化性: 38.16473 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 2.6
• LOG S: -3.95
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 9