(2S,4S)-N,1-diethyl-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-amido]pyrrolidine-2-carboxamide

• ChemBase编号: 652566
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2oc(cc2)Cn2nccc2)C1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C18H25N5O3/c1-3-19-17(24)15-10-13(11-22(15)4-2)21-18(25)16-7-6-14(26-16)12-23-9-5-8-20-23/h5-9,13,15H,3-4,10-12H2,1-2H3,(H,19,24)(H,21,25)/t13-,15-/m0/s1
• InChIKey: JTHJMLAZCRMCMO-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,1-diethyl-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-amido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,1-diethyl-4-[5-(pyrazol-1-ylmethyl)furan-2-amido]pyrrolidine-2-carboxamide
• 别名: (4S)-N,1-diethyl-4-{[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.181952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2086651
• LogD (pH = 7.4): -0.10346457
• Log P: -0.032721534
• 摩尔折射率: 108.4492 cm^3
• 极化性: 36.82789 Å^3
• 极化表面积: 92.4 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: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.54
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 7