3-[3-(heptan-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyridazine

• ChemBase ID: 465068
• Molecular Formular: C18H27N5
• Molecular Mass: 313.44048
• Monoisotopic Mass: 313.22664589
• SMILES: c12c(n[nH]c1CCN(C2)c1nnc(cc1)C)C(CCC)CCC
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)c1ccc(nn1)C)CCC
• InChI: InChI=1S/C18H27N5/c1-4-6-14(7-5-2)18-15-12-23(11-10-16(15)20-22-18)17-9-8-13(3)19-21-17/h8-9,14H,4-7,10-12H2,1-3H3,(H,20,22)
• InChIKey: AZNRYTQHUYQRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(heptan-4-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyridazine
• IUPAC Traditional name: 3-[3-(heptan-4-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-6-methylpyridazine
• Synonyms: 5-(6-methylpyridazin-3-yl)-3-(1-propylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4909825
• LogD (pH = 7.4): 3.5222743
• Log P: 3.5226872
• Molar Refractivity: 96.8924 cm^3
• Polarizability: 35.371166 Å^3
• Polar Surface Area: 57.7 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: 3.99
• LOG S: -4.89
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6