N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 465663
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C2CCCCC2)C(=O)N(CC)CC)n(ncc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCCC1)NC(=O)c1ccnn1C)CC
• InChI: InChI=1S/C20H33N5O2/c1-4-24(5-2)20(27)18-13-15(14-25(18)16-9-7-6-8-10-16)22-19(26)17-11-12-21-23(17)3/h11-12,15-16,18H,4-10,13-14H2,1-3H3,(H,22,26)/t15-,18+/m1/s1
• InChIKey: JJWJGSPYMGRNTJ-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2-methylpyrazole-3-carboxamide
• Synonyms: (4R)-1-cyclohexyl-N,N-diethyl-4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.533013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3052541
• LogD (pH = 7.4): 0.463304
• Log P: 1.2055053
• Molar Refractivity: 117.3566 cm^3
• Polarizability: 40.6517 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.45
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6