(2S,4S)-1-cyclohexyl-N-ethyl-4-[2-(5-methyl-1H-pyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 698652
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1nccc1C)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)Cn1nccc1C
• InChI: InChI=1S/C19H31N5O2/c1-3-20-19(26)17-11-15(12-23(17)16-7-5-4-6-8-16)22-18(25)13-24-14(2)9-10-21-24/h9-10,15-17H,3-8,11-13H2,1-2H3,(H,20,26)(H,22,25)/t15-,17-/m0/s1
• InChIKey: BPHXQFCUEXYEQG-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclohexyl-N-ethyl-4-[2-(5-methyl-1H-pyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclohexyl-N-ethyl-4-[2-(5-methylpyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclohexyl-N-ethyl-4-{[(5-methyl-1H-pyrazol-1-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.979879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.722142
• LogD (pH = 7.4): 0.039856598
• Log P: 0.7249819
• 摩尔折射率: 111.8119 cm^3
• 极化性: 39.021046 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.6
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6