(2S,4S)-4-amino-N,N-diethyl-1-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 615456
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)n(nc(c1)c1sccc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(nn1C)c1cccs1)N)CC
• InChI: InChI=1S/C18H25N5O2S/c1-4-22(5-2)17(24)15-9-12(19)11-23(15)18(25)14-10-13(20-21(14)3)16-7-6-8-26-16/h6-8,10,12,15H,4-5,9,11,19H2,1-3H3/t12-,15-/m0/s1
• InChIKey: QXYQYWPLNYKHRE-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.392157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3151321
• LogD (pH = 7.4): -1.113045
• Log P: 0.62450624
• 摩尔折射率: 112.8239 cm^3
• 极化性: 39.9452 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: -0.89
• LOG S: -2.49
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 5