1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-[2-(thiophen-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 320020
• Molecular Formular: C23H27N5O2S
• Molecular Mass: 437.55778
• Monoisotopic Mass: 437.18854613
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cscc1)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)Cc1cscc1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C23H27N5O2S/c1-16(2)13-28-20-5-8-27(21(29)10-17-6-9-31-15-17)14-19(20)22(26-28)23(30)25-12-18-4-3-7-24-11-18/h3-4,6-7,9,11,15-16H,5,8,10,12-14H2,1-2H3,(H,25,30)
• InChIKey: MTCXKMWHAWBGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-[2-(thiophen-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-[2-(thiophen-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-isobutyl-N-(3-pyridinylmethyl)-5-(3-thienylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0541093
• LogD (pH = 7.4): 2.1256237
• Log P: 2.1266375
• Molar Refractivity: 132.7035 cm^3
• Polarizability: 45.746162 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.35
• LOG S: -5.6
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6