N-[(1S,2R)-2-[(1-benzoylpiperidin-4-yl)amino]cyclobutyl]-3-ethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 632106
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCN(C(=O)c4ccccc4)CC3)CC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N[C@H]1CC[C@H]1NC1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H29N5O2/c1-2-18-17(14-23-26-18)21(28)25-20-9-8-19(20)24-16-10-12-27(13-11-16)22(29)15-6-4-3-5-7-15/h3-7,14,16,19-20,24H,2,8-13H2,1H3,(H,23,26)(H,25,28)/t19-,20+/m1/s1
• InChIKey: HYQLKPRYYYCXHJ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(1-benzoylpiperidin-4-yl)amino]cyclobutyl]-3-ethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-[(1-benzoylpiperidin-4-yl)amino]cyclobutyl]-3-ethyl-1H-pyrazole-4-carboxamide
• Synonyms: N-{(1S*,2R*)-2-[(1-benzoyl-4-piperidinyl)amino]cyclobutyl}-3-ethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.648103
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7370502
• LogD (pH = 7.4): -0.74099076
• Log P: 1.2319726
• Molar Refractivity: 112.9375 cm^3
• Polarizability: 42.654533 Å^3
• Polar Surface Area: 90.12 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: 0.73
• LOG S: -2.71
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6