(2S,4S)-4-amino-N,N-diethyl-1-(1-ethyl-1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 561103
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(=O)c2nn(cc2)CC)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)N
• InChI: InChI=1S/C15H25N5O2/c1-4-18(5-2)15(22)13-9-11(16)10-20(13)14(21)12-7-8-19(6-3)17-12/h7-8,11,13H,4-6,9-10,16H2,1-3H3/t11-,13-/m0/s1
• InChIKey: LJCQJSUEAYJLDL-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(1-ethyl-1H-pyrazole-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(1-ethylpyrazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.391829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3026962
• LogD (pH = 7.4): -2.1006076
• Log P: -0.36306036
• 摩尔折射率: 95.6689 cm^3
• 极化性: 32.194027 Å^3
• 极化表面积: 84.46 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: 4
• 质子供体: 1
• Log P: -2.1
• LOG S: -0.96
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5