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

• ChemBase编号: 783979
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)CC(c1occc1)c1ccccc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)CC(c1ccco1)c1ccccc1)C)CC
• InChI: InChI=1S/C22H27N3O2/c1-4-18(5-2)25-22(16(3)15-23-25)24-21(26)14-19(20-12-9-13-27-20)17-10-7-6-8-11-17/h6-13,15,18-19H,4-5,14H2,1-3H3,(H,24,26)
• InChIKey: YQRYUECUSJMJOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.102987
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7419186
• LogD (pH = 7.4): 4.74198
• Log P: 4.741981
• 摩尔折射率: 118.7687 cm^3
• 极化性: 40.799248 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.2
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 8