5-(2,6-dimethoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase ID: 486082
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(n[nH]c2c1CCCC2)CN(c1nc(c2c(OC)cccc2OC)cnn1)C
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N(Cc1n[nH]c2c1CCCC2)C)OC
• InChI: InChI=1S/C20H24N6O2/c1-26(12-16-13-7-4-5-8-14(13)23-24-16)20-22-15(11-21-25-20)19-17(27-2)9-6-10-18(19)28-3/h6,9-11H,4-5,7-8,12H2,1-3H3,(H,23,24)
• InChIKey: VLSPIUWMUDKTHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(2,6-dimethoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4211035
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9008796
• LogD (pH = 7.4): 2.9010038
• Log P: 2.9010055
• Molar Refractivity: 109.9423 cm^3
• Polarizability: 41.35487 Å^3
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -4.78
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 4