5-ethyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 715085
• 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)NC(CCn1nccc1)C)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NC(CCn1cccn1)C
• InChI: InChI=1S/C19H28N4O2/c1-3-17-16(14-22-9-4-5-10-22)13-18(25-17)19(24)21-15(2)7-12-23-11-6-8-20-23/h6,8,11,13,15H,3-5,7,9-10,12,14H2,1-2H3,(H,21,24)
• InChIKey: QCNPTQUSHVSRDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[4-(pyrazol-1-yl)butan-2-yl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• 极化性: 37.41406 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.367752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6998865
• LogD (pH = 7.4): 1.0733212
• Log P: 1.8832024
• 摩尔折射率: 110.458 cm^3

Provided by Chembridge

• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.77