N-[(3S,4R)-4-propyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 688246
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C19H24N4O2/c1-3-4-16-11-23(12-18(16)21-13(2)24)19(25)15-7-5-14(6-8-15)17-9-10-20-22-17/h5-10,16,18H,3-4,11-12H2,1-2H3,(H,20,22)(H,21,24)/t16-,18-/m1/s1
• InChIKey: NODIFLYSIAPVIY-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-propyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.687012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9468747
• LogD (pH = 7.4): 1.9470216
• Log P: 1.9470235
• 摩尔折射率: 96.96 cm^3
• 极化性: 37.9678 Å^3
• 极化表面积: 78.09 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: 0.72
• LOG S: -2.3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5