(2S,4S)-1-cyclohexyl-N-ethyl-4-[3-(1-methyl-1H-pyrazol-4-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 753719
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C20H33N5O2/c1-3-21-20(27)18-11-16(14-25(18)17-7-5-4-6-8-17)23-19(26)10-9-15-12-22-24(2)13-15/h12-13,16-18H,3-11,14H2,1-2H3,(H,21,27)(H,23,26)/t16-,18-/m0/s1
• InChIKey: NRKKXHXVGVWREK-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclohexyl-N-ethyl-4-[3-(1-methyl-1H-pyrazol-4-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclohexyl-N-ethyl-4-[3-(1-methylpyrazol-4-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclohexyl-N-ethyl-4-{[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.275056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3895104
• LogD (pH = 7.4): 0.3798431
• Log P: 1.1297542
• 摩尔折射率: 116.4862 cm^3
• 极化性: 40.856354 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7