N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxypyridine-2-carboxamide

• ChemBase ID: 860159
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(C(=O)NCC2CN(Cc3cn(nc3)CC)CC2)ncccc1O
• Canonical SMILES: CCn1ncc(c1)CN1CCC(C1)CNC(=O)c1ncccc1O
• InChI: InChI=1S/C17H23N5O2/c1-2-22-12-14(9-20-22)11-21-7-5-13(10-21)8-19-17(24)16-15(23)4-3-6-18-16/h3-4,6,9,12-13,23H,2,5,7-8,10-11H2,1H3,(H,19,24)
• InChIKey: BSFMUNGIKIMLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxypyridine-2-carboxamide
• IUPAC Traditional name: N-({1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxypyridine-2-carboxamide
• Synonyms: N-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-hydroxypyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.405376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2451124
• LogD (pH = 7.4): 0.30340618
• Log P: 0.39568236
• Molar Refractivity: 103.319 cm^3
• Polarizability: 34.741875 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -2.55
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6