2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-5-(thiophen-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase ID: 654509
• Molecular Formular: C19H24N6S
• Molecular Mass: 368.49906
• Monoisotopic Mass: 368.1783158
• SMILES: c12n(nc(c1)CN1Cc3c(n[nH]c3)CC1)CCCN(C2)Cc1sccc1
• Canonical SMILES: c1csc(c1)CN1CCCn2c(C1)cc(n2)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C19H24N6S/c1-3-18(26-8-1)14-23-5-2-6-25-17(13-23)9-16(22-25)12-24-7-4-19-15(11-24)10-20-21-19/h1,3,8-10H,2,4-7,11-14H2,(H,20,21)
• InChIKey: NFONMWLLPPDPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-5-(thiophen-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-5-(thiophen-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• Synonyms: 2-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-5-(2-thienylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.783991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5375513
• LogD (pH = 7.4): 1.3345826
• Log P: 1.9095308
• Molar Refractivity: 116.8328 cm^3
• Polarizability: 39.783234 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -1.39
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4