N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 728557
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1oc(cc1)CN1CCCC1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1ccc(o1)CN1CCCC1)C)CC
• InChI: InChI=1S/C19H28N4O2/c1-4-15(5-2)23-18(14(3)12-20-23)21-19(24)17-9-8-16(25-17)13-22-10-6-7-11-22/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,21,24)
• InChIKey: RULLPXYDTRSYEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.650351
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.90460956
• LogD (pH = 7.4): 2.648407
• Log P: 3.2415729
• 摩尔折射率: 111.3569 cm^3
• 极化性: 37.516563 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.7
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7