N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 721473
• Molecular Formular: C18H16ClN3O2S
• Molecular Mass: 373.85654
• Monoisotopic Mass: 373.06517545
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(cc(c3cscc3)cc2Cl)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1ccnn1C)c1ccsc1
• InChI: InChI=1S/C18H16ClN3O2S/c1-22-16(2-4-21-22)18(23)20-9-14-7-13-6-12(11-3-5-25-10-11)8-15(19)17(13)24-14/h2-6,8,10,14H,7,9H2,1H3,(H,20,23)
• InChIKey: IZYTXOVJDDJQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpyrazole-3-carboxamide
• Synonyms: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.170825
• LogD (pH = 7.4): 3.1708403
• Log P: 3.1708405
• Molar Refractivity: 109.3928 cm^3
• Polarizability: 38.29675 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -6.73
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4