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

• ChemBase ID: 664509
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(n(ncc1)Cc1cnccc1)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1ccnn1Cc1cccnc1
• InChI: InChI=1S/C18H19N5OS/c24-18(16-6-5-15(25-16)14-4-2-9-20-14)22-17-7-10-21-23(17)12-13-3-1-8-19-11-13/h1,3,5-8,10-11,14,20H,2,4,9,12H2,(H,22,24)
• InChIKey: NLCGNZFEQMKFMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.116519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1338155
• LogD (pH = 7.4): 0.19195218
• Log P: 2.1583166
• Molar Refractivity: 109.3371 cm^3
• Polarizability: 37.04639 Å^3
• Polar Surface Area: 71.84 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: 0.95
• LOG S: -1.28
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5