1-pentyl-2-(5-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)pyrrolidine

• ChemBase ID: 347722
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: N1(C(=O)c2sc(cc2)C2N(CCC2)CCCCC)Cc2c([nH]nc2)CC1
• Canonical SMILES: CCCCCN1CCCC1c1ccc(s1)C(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H28N4OS/c1-2-3-4-10-23-11-5-6-17(23)18-7-8-19(26-18)20(25)24-12-9-16-15(14-24)13-21-22-16/h7-8,13,17H,2-6,9-12,14H2,1H3,(H,21,22)
• InChIKey: LDDHSFGZDDJCEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-pentyl-2-(5-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)pyrrolidine
• IUPAC Traditional name: 1-pentyl-2-(5-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)pyrrolidine
• Synonyms: 5-{[5-(1-pentyl-2-pyrrolidinyl)-2-thienyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12995692
• LogD (pH = 7.4): 1.7848127
• Log P: 3.2518332
• Molar Refractivity: 107.4298 cm^3
• Polarizability: 40.395935 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.31
• LOG S: -4.74
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6