3-hydroxy-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-3-(2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 753554
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(NC(=O)N2CC(c3c(C)cccc3)(CC2)O)n(ncc1C)C(CC)CC
• Canonical SMILES: CCC(n1ncc(c1NC(=O)N1CCC(C1)(O)c1ccccc1C)C)CC
• InChI: InChI=1S/C21H30N4O2/c1-5-17(6-2)25-19(16(4)13-22-25)23-20(26)24-12-11-21(27,14-24)18-10-8-7-9-15(18)3/h7-10,13,17,27H,5-6,11-12,14H2,1-4H3,(H,23,26)
• InChIKey: XWHVRUKZCVTPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-3-(2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-hydroxy-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-3-(2-methylphenyl)pyrrolidine-1-carboxamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.401989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5934741
• LogD (pH = 7.4): 3.593525
• Log P: 3.5935261
• 摩尔折射率: 119.2067 cm^3
• 极化性: 40.814583 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.55
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5