N-[(3S,4R)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 566807
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C19H32N4O2/c1-6-8-15-11-22(12-17(15)20-14(5)24)19(25)18-10-16(9-13(3)4)21-23(18)7-2/h10,13,15,17H,6-9,11-12H2,1-5H3,(H,20,24)/t15-,17-/m1/s1
• InChIKey: ZMQQDDYDGURDEK-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.371483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8778476
• LogD (pH = 7.4): 1.8779258
• Log P: 1.8779267
• 摩尔折射率: 110.4059 cm^3
• 极化性: 37.92845 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.58
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7