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

• ChemBase ID: 441941
• Molecular Formular: C21H29N5O2S
• Molecular Mass: 415.55226
• Monoisotopic Mass: 415.20419619
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1ncsc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)Cc1ncsc1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C21H29N5O2S/c1-14(2)10-26-18-7-8-25(19(27)9-16-12-29-13-22-16)11-17(18)20(24-26)21(28)23-15-5-3-4-6-15/h12-15H,3-11H2,1-2H3,(H,23,28)
• InChIKey: XOMDDFNJMWMNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-(2-methylpropyl)-5-[2-(1,3-thiazol-4-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-(2-methylpropyl)-5-[2-(1,3-thiazol-4-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopentyl-1-isobutyl-5-(1,3-thiazol-4-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2385397
• LogD (pH = 7.4): 2.238737
• Log P: 2.2387397
• Molar Refractivity: 124.3916 cm^3
• Polarizability: 42.84195 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.05
• LOG S: -5.79
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5