5-{1-[(2-hydroxypyridin-4-yl)methyl]pyrrolidin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]thiophene-2-carboxamide

• ChemBase ID: 516782
• Molecular Formular: C20H23N5O2S
• Molecular Mass: 397.49392
• Monoisotopic Mass: 397.157246
• SMILES: s1c(C2N(Cc3cc(ncc3)O)CCC2)ccc1C(=O)NCCn1nccc1
• Canonical SMILES: Oc1nccc(c1)CN1CCCC1c1ccc(s1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C20H23N5O2S/c26-19-13-15(6-8-21-19)14-24-10-1-3-16(24)17-4-5-18(28-17)20(27)22-9-12-25-11-2-7-23-25/h2,4-8,11,13,16H,1,3,9-10,12,14H2,(H,21,26)(H,22,27)
• InChIKey: POBGPUGYNDXFAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-hydroxypyridin-4-yl)methyl]pyrrolidin-2-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[(2-hydroxypyridin-4-yl)methyl]pyrrolidin-2-yl}-N-[2-(pyrazol-1-yl)ethyl]thiophene-2-carboxamide
• Synonyms: 5-{1-[(2-hydroxy-4-pyridinyl)methyl]-2-pyrrolidinyl}-N-[2-(1H-pyrazol-1-yl)ethyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.099059
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8861815
• LogD (pH = 7.4): 2.3380446
• Log P: 2.5271182
• Molar Refractivity: 120.2035 cm^3
• Polarizability: 41.244473 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.08
• LOG S: -3.88
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7