N-[(1R,3S)-3-(cyclobutylcarbamoyl)cyclopentyl]-5-methyl-1-[(methylcarbamoyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 518644
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N[C@H]1C[C@@H](C(=O)NC2CCC2)CC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N[C@@H]1CC[C@@H](C1)C(=O)NC1CCC1
• InChI: InChI=1S/C18H27N5O3/c1-11-8-15(22-23(11)10-16(24)19-2)18(26)21-14-7-6-12(9-14)17(25)20-13-4-3-5-13/h8,12-14H,3-7,9-10H2,1-2H3,(H,19,24)(H,20,25)(H,21,26)/t12-,14+/m0/s1
• InChIKey: YQSJEUSYKKXNNK-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3S)-3-(cyclobutylcarbamoyl)cyclopentyl]-5-methyl-1-[(methylcarbamoyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(1R,3S)-3-(cyclobutylcarbamoyl)cyclopentyl]-5-methyl-1-[(methylcarbamoyl)methyl]pyrazole-3-carboxamide
• Synonyms: N-{(1R*,3S*)-3-[(cyclobutylamino)carbonyl]cyclopentyl}-5-methyl-1-[2-(methylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197945
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.14013979
• LogD (pH = 7.4): -0.14013644
• Log P: -0.14013632
• Molar Refractivity: 107.7019 cm^3
• Polarizability: 36.713867 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.71
• LOG S: -1.69
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 6