N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 751935
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1[nH]c2c(c1CNc1nc(c3c(OC)cccc3OC)cnn1)CCCCC2
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCc1n[nH]c2c1CCCCC2)OC
• InChI: InChI=1S/C20H24N6O2/c1-27-17-9-6-10-18(28-2)19(17)16-12-22-26-20(23-16)21-11-15-13-7-4-3-5-8-14(13)24-25-15/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,24,25)(H,21,23,26)
• InChIKey: YKKAUPHCWYPXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(2,6-dimethoxyphenyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2
• Log P: 2.17
• LOG S: -5.05

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.736665
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.710183
• LogD (pH = 7.4): 2.7102878
• Log P: 2.7103083
• Molar Refractivity: 110.3085 cm^3
• Polarizability: 41.35516 Å^3
• Polar Surface Area: 97.84 Å^2