N-[3-(1H-pyrazol-1-yl)propyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 482576
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCCCn1nccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCCCn1cccn1
• InChI: InChI=1S/C18H22N6O3/c1-25-15-10-13(11-16(26-2)17(15)27-3)14-12-20-23-18(22-14)19-6-4-8-24-9-5-7-21-24/h5,7,9-12H,4,6,8H2,1-3H3,(H,19,22,23)
• InChIKey: LAYQNCXNPOZIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-1-yl)propyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[3-(pyrazol-1-yl)propyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: N-[3-(1H-pyrazol-1-yl)propyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.846293
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.0708814
• LogD (pH = 7.4): 1.071129
• Log P: 1.0711322
• Molar Refractivity: 114.737 cm^3
• Polarizability: 39.161507 Å^3
• Polar Surface Area: 96.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.94
• LOG S: -4.15
• Polar Surface Area: 96.21 Å^2
• Rotatable Bonds: 6