N-(1-hydroxybutan-2-yl)-3-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide

• ChemBase ID: 643014
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: n1n(cc(c1)CCC(=O)N(Cc1sc(cc1)C)C(CO)CC)C
• Canonical SMILES: CCC(N(C(=O)CCc1cnn(c1)C)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C17H25N3O2S/c1-4-15(12-21)20(11-16-7-5-13(2)23-16)17(22)8-6-14-9-18-19(3)10-14/h5,7,9-10,15,21H,4,6,8,11-12H2,1-3H3
• InChIKey: NAISBJFDPNAKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxybutan-2-yl)-3-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• IUPAC Traditional name: N-(1-hydroxybutan-2-yl)-3-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]propanamide
• Synonyms: N-[1-(hydroxymethyl)propyl]-3-(1-methyl-1H-pyrazol-4-yl)-N-[(5-methyl-2-thienyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0943165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6559396
• LogD (pH = 7.4): 2.6560419
• Log P: 2.656043
• Molar Refractivity: 104.2795 cm^3
• Polarizability: 35.478836 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.39
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 8