3-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 475181
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1[nH]nc(c1)C1CC1)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H24N4OS/c1-12-4-7-14(23-12)11-21(9-8-20(2)3)17(22)16-10-15(18-19-16)13-5-6-13/h4,7,10,13H,5-6,8-9,11H2,1-3H3,(H,18,19)
• InChIKey: GXMVTJAVRTZJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.706071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14530285
• LogD (pH = 7.4): 1.6081237
• Log P: 2.517682
• Molar Refractivity: 95.0633 cm^3
• Polarizability: 35.441223 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -4.3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7