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

• ChemBase ID: 437230
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: n1(ncc(c1)CN(C(C(=O)Nc1nccs1)C)C)c1cc(ccc1)C
• Canonical SMILES: CN(C(C(=O)Nc1nccs1)C)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C18H21N5OS/c1-13-5-4-6-16(9-13)23-12-15(10-20-23)11-22(3)14(2)17(24)21-18-19-7-8-25-18/h4-10,12,14H,11H2,1-3H3,(H,19,21,24)
• InChIKey: AIXHZGKWQULHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.581984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.424662
• LogD (pH = 7.4): 3.299947
• Log P: 3.3379748
• Molar Refractivity: 101.5411 cm^3
• Polarizability: 38.475174 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -4.46
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6