3-cyclopropyl-5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1-propyl-1H-1,2,4-triazole

• ChemBase ID: 594701
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(nc(nn1CCC)C1CC1)c1c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CCCn1nc(nc1c1c[nH]nc1c1cccc(c1)OC)C1CC1
• InChI: InChI=1S/C18H21N5O/c1-3-9-23-18(20-17(22-23)12-7-8-12)15-11-19-21-16(15)13-5-4-6-14(10-13)24-2/h4-6,10-12H,3,7-9H2,1-2H3,(H,19,21)
• InChIKey: MCVJUNRSEQNGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1-propyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1-propyl-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-1-propyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.986541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.949759
• LogD (pH = 7.4): 3.9498105
• Log P: 3.9498124
• Molar Refractivity: 115.4481 cm^3
• Polarizability: 36.980682 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -3.92
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6