5-(1-benzothiophen-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 532810
• Molecular Formular: C27H30N4O2S
• Molecular Mass: 474.6177
• Monoisotopic Mass: 474.20894722
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1sc2c(c1)cccc2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1cc2c(s1)cccc2)C(=O)N(C)C
• InChI: InChI=1S/C27H30N4O2S/c1-29(2)27(32)26-23-18-30(17-22-16-20-6-4-5-7-25(20)34-22)14-13-24(23)31(28-26)15-12-19-8-10-21(33-3)11-9-19/h4-11,16H,12-15,17-18H2,1-3H3
• InChIKey: GIBYFMKDXMABAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzothiophen-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(1-benzothiophen-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(1-benzothien-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3444767
• LogD (pH = 7.4): 3.986008
• Log P: 4.345934
• Molar Refractivity: 148.869 cm^3
• Polarizability: 53.138924 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.17
• LOG S: -5.75
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6