(3R,5R)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 794318
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCc2n(ncc2)C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCc1ccnn1C
• InChI: InChI=1S/C17H27N5O2/c1-21-15(5-7-20-21)4-6-19-16(23)13-10-14(12-18-11-13)17(24)22-8-2-3-9-22/h5,7,13-14,18H,2-4,6,8-12H2,1H3,(H,19,23)/t13-,14-/m1/s1
• InChIKey: KVQXVTABMWAODU-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5R)-N-[2-(2-methylpyrazol-3-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5R*)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.605095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.025135
• LogD (pH = 7.4): -2.5489175
• Log P: -0.9899739
• Molar Refractivity: 103.1416 cm^3
• Polarizability: 35.34512 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.9
• LOG S: -2.17
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5