N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 762626
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: n1(ncc(c1)CN(C(=O)CCc1c(ncs1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C19H22N4O2S/c1-14-18(26-13-20-14)7-8-19(24)22(2)11-15-10-21-23(12-15)16-5-4-6-17(9-16)25-3/h4-6,9-10,12-13H,7-8,11H2,1-3H3
• InChIKey: RUVIHXYKWBTNNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2708304
• LogD (pH = 7.4): 2.2711904
• Log P: 2.271195
• Molar Refractivity: 102.7577 cm^3
• Polarizability: 39.465706 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.45
• LOG S: -3.14
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7