1-benzyl-N,N-dimethyl-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 817425
• Molecular Formular: C25H28N4O2S
• Molecular Mass: 448.58042
• Monoisotopic Mass: 448.19329716
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)c1scc3c1CCCC3)C2)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1scc2c1CCCC2)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C25H28N4O2S/c1-27(2)24(30)22-20-15-28(25(31)23-19-11-7-6-10-18(19)16-32-23)13-12-21(20)29(26-22)14-17-8-4-3-5-9-17/h3-5,8-9,16H,6-7,10-15H2,1-2H3
• InChIKey: MUVNKDHDMASAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N,N-dimethyl-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N,N-dimethyl-5-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-benzyl-N,N-dimethyl-5-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9282105
• LogD (pH = 7.4): 3.928211
• Log P: 3.928211
• Molar Refractivity: 139.2278 cm^3
• Polarizability: 47.384636 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -5.96
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4