N-[(1S,2R)-2-{[1-(propan-2-yl)piperidin-4-yl]amino}cyclobutyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 358510
• Molecular Formular: C17H27N9O
• Molecular Mass: 373.45598
• Monoisotopic Mass: 373.23385653
• SMILES: c1(c(C(=O)N[C@@H]2[C@H](NC3CCN(CC3)C(C)C)CC2)c[nH]n1)n1nnnc1
• Canonical SMILES: CC(N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C17H27N9O/c1-11(2)25-7-5-12(6-8-25)20-14-3-4-15(14)21-17(27)13-9-18-22-16(13)26-10-19-23-24-26/h9-12,14-15,20H,3-8H2,1-2H3,(H,18,22)(H,21,27)/t14-,15+/m1/s1
• InChIKey: QXPAXZMLHPUSSP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-{[1-(propan-2-yl)piperidin-4-yl]amino}cyclobutyl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,2R)-2-[(1-isopropylpiperidin-4-yl)amino]cyclobutyl]-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• Synonyms: N-{(1S*,2R*)-2-[(1-isopropyl-4-piperidinyl)amino]cyclobutyl}-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.071682
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.478803
• LogD (pH = 7.4): -3.0655696
• Log P: -0.055254664
• Molar Refractivity: 105.1932 cm^3
• Polarizability: 38.38816 Å^3
• Polar Surface Area: 116.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.63
• LOG S: -2.69
• Polar Surface Area: 116.65 Å^2
• Rotatable Bonds: 6