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

• ChemBase ID: 350860
• Molecular Formular: C18H16ClN3O2S
• Molecular Mass: 373.85654
• Monoisotopic Mass: 373.06517545
• SMILES: c1(n[nH]c(c1)C)C(=O)NCC1Oc2c(cc(c3cscc3)cc2Cl)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1n[nH]c(c1)C)c1cscc1
• InChI: InChI=1S/C18H16ClN3O2S/c1-10-4-16(22-21-10)18(23)20-8-14-6-13-5-12(11-2-3-25-9-11)7-15(19)17(13)24-14/h2-5,7,9,14H,6,8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: XCSHXTKMXKFJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.019421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7125566
• LogD (pH = 7.4): 3.7115586
• Log P: 3.712575
• Molar Refractivity: 99.077 cm^3
• Polarizability: 38.300983 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.77
• LOG S: -7.26
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4