N-(1H-imidazol-2-ylmethyl)-5-{1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase ID: 783144
• Molecular Formular: C19H24N6OS
• Molecular Mass: 384.49846
• Monoisotopic Mass: 384.17323042
• SMILES: s1c(ccc1C(=O)NCc1ncc[nH]1)C1N(CCCn2nccc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CCCn1cccn1)NCc1[nH]ccn1
• InChI: InChI=1S/C19H24N6OS/c26-19(22-14-18-20-8-9-21-18)17-6-5-16(27-17)15-4-1-10-24(15)11-3-13-25-12-2-7-23-25/h2,5-9,12,15H,1,3-4,10-11,13-14H2,(H,20,21)(H,22,26)
• InChIKey: BQMMBMHZOOYTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-5-{1-[3-(1H-pyrazol-1-yl)propyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-5-{1-[3-(pyrazol-1-yl)propyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• Synonyms: N-(1H-imidazol-2-ylmethyl)-5-{1-[3-(1H-pyrazol-1-yl)propyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.589435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0674047
• LogD (pH = 7.4): 0.28523028
• Log P: 1.4685545
• Molar Refractivity: 117.2132 cm^3
• Polarizability: 40.111187 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -3.21
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 8