methyl (2S,4R)-1-methyl-4-[4-(1H-pyrazol-5-yl)benzamido]pyrrolidine-2-carboxylate

• ChemBase编号: 834926
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(c3[nH]ncc3)cc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C17H20N4O3/c1-21-10-13(9-15(21)17(23)24-2)19-16(22)12-5-3-11(4-6-12)14-7-8-18-20-14/h3-8,13,15H,9-10H2,1-2H3,(H,18,20)(H,19,22)/t13-,15+/m1/s1
• InChIKey: DOPJKLKFTHYGKQ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-[4-(1H-pyrazol-5-yl)benzamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-[4-(2H-pyrazol-3-yl)benzamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[4-(1H-pyrazol-5-yl)benzoyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.78117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23870637
• LogD (pH = 7.4): 0.71061635
• Log P: 0.7216527
• 摩尔折射率: 89.9189 cm^3
• 极化性: 35.362198 Å^3
• 极化表面积: 87.32 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: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.96
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5