N-(1H-pyrazol-3-yl)-5-{1-[2-(pyridin-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 420509
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: N1(C(=O)Cc2ncccc2)C(c2sc(C(=O)Nc3n[nH]cc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1n[nH]cc1)Cc1ccccn1
• InChI: InChI=1S/C19H19N5O2S/c25-18(12-13-4-1-2-9-20-13)24-11-3-5-14(24)15-6-7-16(27-15)19(26)22-17-8-10-21-23-17/h1-2,4,6-10,14H,3,5,11-12H2,(H2,21,22,23,26)
• InChIKey: DNSYRONASBFCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-pyrazol-3-yl)-5-{1-[2-(pyridin-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(1H-pyrazol-3-yl)-5-{1-[2-(pyridin-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-1H-pyrazol-3-yl-5-[1-(2-pyridinylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.321959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6182125
• LogD (pH = 7.4): 2.6450622
• Log P: 2.6454663
• Molar Refractivity: 104.4845 cm^3
• Polarizability: 38.68175 Å^3
• Polar Surface Area: 90.98 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: 2.35
• LOG S: -2.69
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5