3-(2-methoxyphenyl)-N-[1-({[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide

• ChemBase ID: 572828
• Molecular Formular: C20H23N5O3S
• Molecular Mass: 413.49332
• Monoisotopic Mass: 413.15216062
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NCc1nc(sc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NCc1csc(n1)C
• InChI: InChI=1S/C20H23N5O3S/c1-14-23-17(13-29-14)9-21-20(27)12-25-11-16(10-22-25)24-19(26)8-7-15-5-3-4-6-18(15)28-2/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,21,27)(H,24,26)
• InChIKey: FEQZRSNCKXKXOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[1-({[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-[1-({[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-[1-(2-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.783107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.241561
• LogD (pH = 7.4): 1.242543
• Log P: 1.2425728
• Molar Refractivity: 122.1535 cm^3
• Polarizability: 41.884186 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.53
• LOG S: -5.08
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8