N,1-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 549186
• Molecular Formular: C27H32N6OS
• Molecular Mass: 488.64758
• Monoisotopic Mass: 488.23583067
• SMILES: c1(C(=O)N(C(C2CCN(Cc3n(c4nccs4)ccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1cccn1c1nccs1)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N6OS/c1-30-15-12-24(29-30)26(34)31(2)25(19-21-7-4-3-5-8-21)22-10-16-32(17-11-22)20-23-9-6-14-33(23)27-28-13-18-35-27/h3-9,12-15,18,22,25H,10-11,16-17,19-20H2,1-2H3
• InChIKey: LUQCRXKLJXSOBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N,1-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]pyrazole-3-carboxamide
• Synonyms: N,1-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0159955
• LogD (pH = 7.4): 3.7890098
• Log P: 4.5942926
• Molar Refractivity: 161.6923 cm^3
• Polarizability: 53.384464 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.12
• LOG S: -4.88
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 8