N,N-dimethyl-5-{3-[1-(pyrrolidin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}thiophene-2-carboxamide

• ChemBase ID: 637805
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(sc(cc1)c1cc(c2nn(cc2)CC2CNCC2)ccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)c1cccc(c1)c1ccn(n1)CC1CNCC1)C
• InChI: InChI=1S/C21H24N4OS/c1-24(2)21(26)20-7-6-19(27-20)17-5-3-4-16(12-17)18-9-11-25(23-18)14-15-8-10-22-13-15/h3-7,9,11-12,15,22H,8,10,13-14H2,1-2H3
• InChIKey: KXVFZYIOVRXZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{3-[1-(pyrrolidin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}thiophene-2-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-{3-[1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]phenyl}thiophene-2-carboxamide
• Synonyms: N,N-dimethyl-5-{3-[1-(3-pyrrolidinylmethyl)-1H-pyrazol-3-yl]phenyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2504906
• LogD (pH = 7.4): -0.15841833
• Log P: 2.9903338
• Molar Refractivity: 120.6822 cm^3
• Polarizability: 44.175236 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -4.0
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5