N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 611954
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C19H21N3O3S/c1-25-16-4-2-3-15(8-16)18-17(10-21-22-18)19(24)20-9-14(11-23)7-13-5-6-26-12-13/h2-6,8,10,12,14,23H,7,9,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: DSBAOVSFJWNFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.760037
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.435099
• LogD (pH = 7.4): 2.4332688
• Log P: 2.4351466
• Molar Refractivity: 102.3238 cm^3
• Polarizability: 39.672443 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.07
• LOG S: -3.68
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 8