3-cyclopropyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 744664
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1cccs1
• InChI: InChI=1S/C12H13N3OS/c16-12(13-7-9-2-1-5-17-9)11-6-10(14-15-11)8-3-4-8/h1-2,5-6,8H,3-4,7H2,(H,13,16)(H,14,15)
• InChIKey: OWZQWUPQOWJKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-(thiophen-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-(thiophen-2-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-(2-thienylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7111435
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8201498
• LogD (pH = 7.4): 1.8182025
• Log P: 1.8202682
• Molar Refractivity: 67.0912 cm^3
• Polarizability: 24.814531 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.73
• LOG S: -4.22
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4