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

• ChemBase ID: 697994
• Molecular Formular: C21H28FN5O
• Molecular Mass: 385.4783232
• Monoisotopic Mass: 385.22778876
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)N[C@@H]1[C@H](NC2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C21H28FN5O/c1-2-27-10-8-16(9-11-27)24-18-6-7-19(18)25-21(28)17-13-23-26-20(17)14-4-3-5-15(22)12-14/h3-5,12-13,16,18-19,24H,2,6-11H2,1H3,(H,23,26)(H,25,28)/t18-,19+/m1/s1
• InChIKey: MFWVLRUZXQODHF-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.886446
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1359444
• LogD (pH = 7.4): -0.7448694
• Log P: 1.4485687
• Molar Refractivity: 108.5066 cm^3
• Polarizability: 42.427277 Å^3
• Polar Surface Area: 73.05 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: 1.78
• LOG S: -3.53
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 6