3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase ID: 542857
• Molecular Formular: C25H23N3O2S
• Molecular Mass: 429.53402
• Monoisotopic Mass: 429.15109799
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1Cc2c(scc2)CC1
• Canonical SMILES: c1ccc(cc1)Cn1cc(c(n1)c1ccc2c(c1)OCO2)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C25H23N3O2S/c1-2-4-18(5-3-1)13-28-16-21(15-27-10-8-24-20(14-27)9-11-31-24)25(26-28)19-6-7-22-23(12-19)30-17-29-22/h1-7,9,11-12,16H,8,10,13-15,17H2
• InChIKey: FXRLTJVYDMMDBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1H-pyrazole
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-4-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}pyrazole
• Synonyms: 5-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.036848
• LogD (pH = 7.4): 4.7857127
• Log P: 5.400528
• Molar Refractivity: 133.5703 cm^3
• Polarizability: 48.230633 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.95
• LOG S: -4.34
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5