(2S,4R)-4-amino-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 687066
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: N1(C(=O)c2c(n[nH]c2)C2CCCCC2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1c[nH]nc1C1CCCCC1)N
• InChI: InChI=1S/C17H27N5O2/c1-2-19-16(23)14-8-12(18)10-22(14)17(24)13-9-20-21-15(13)11-6-4-3-5-7-11/h9,11-12,14H,2-8,10,18H2,1H3,(H,19,23)(H,20,21)/t12-,14+/m1/s1
• InChIKey: XYCUOWQVJVCGIU-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-N-ethylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.125297
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5047498
• LogD (pH = 7.4): -1.3026289
• Log P: 0.3459807
• Molar Refractivity: 92.2247 cm^3
• Polarizability: 35.14043 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.17
• LOG S: -2.8
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 4