3-(3-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 344803
• Molecular Formular: C18H18FN5OS
• Molecular Mass: 371.4318232
• Monoisotopic Mass: 371.12160944
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H18FN5OS/c19-13-5-3-4-12(8-13)16-15(10-21-23-16)17(25)20-9-14-11-26-18(22-14)24-6-1-2-7-24/h3-5,8,10-11H,1-2,6-7,9H2,(H,20,25)(H,21,23)
• InChIKey: MZTQDEQXBPLQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-fluorophenyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.659966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1899219
• LogD (pH = 7.4): 3.1879854
• Log P: 3.190353
• Molar Refractivity: 99.4428 cm^3
• Polarizability: 37.589886 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.62
• LOG S: -3.29
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5