4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-propyl-1H-pyrazole

• ChemBase ID: 316209
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(n[nH]c2)CCC)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N5O3/c1-2-3-15-13(9-21-22-15)20(26)25-7-6-16-14(10-25)19(24-23-16)12-4-5-17-18(8-12)28-11-27-17/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: WQEHPLAACUSESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-propyl-1H-pyrazole
• IUPAC Traditional name: 4-[3-(2H-1,3-benzodioxol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3-propyl-1H-pyrazole
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.441416
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2678092
• LogD (pH = 7.4): 2.2680092
• Log P: 2.2680514
• Molar Refractivity: 104.5652 cm^3
• Polarizability: 40.030354 Å^3
• Polar Surface Area: 96.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -3.87
• Polar Surface Area: 96.13 Å^2
• Rotatable Bonds: 4