N-[3-(1H-indazol-1-yl)propyl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 507330
• Molecular Formular: C21H22N6O2
• Molecular Mass: 390.43838
• Monoisotopic Mass: 390.18042397
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H22N6O2/c1-29-18-9-7-16(8-10-18)14-26-15-19(24-25-26)21(28)22-11-4-12-27-20-6-3-2-5-17(20)13-23-27/h2-3,5-10,13,15H,4,11-12,14H2,1H3,(H,22,28)
• InChIKey: WWRRLVPENYIMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-1-(4-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3556032
• LogD (pH = 7.4): 2.3555987
• Log P: 2.355617
• Molar Refractivity: 132.1828 cm^3
• Polarizability: 42.400394 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.41
• LOG S: -5.63
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 7