(2S,4S)-4-amino-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 676875
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)n[nH]c2c1CCC2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1n[nH]c2c1CCC2)N)CC
• InChI: InChI=1S/C16H25N5O2/c1-3-20(4-2)15(22)13-8-10(17)9-21(13)16(23)14-11-6-5-7-12(11)18-19-14/h10,13H,3-9,17H2,1-2H3,(H,18,19)/t10-,13-/m0/s1
• InChIKey: AACSYQSZXWUGKD-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.878404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0114036
• LogD (pH = 7.4): -1.8093125
• Log P: -0.071765155
• 摩尔折射率: 88.617 cm^3
• 极化性: 33.235687 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.68
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 4