N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2,5-dimethoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 422618
• Molecular Formular: C22H33N5O3
• Molecular Mass: 415.52912
• Monoisotopic Mass: 415.25833994
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2c(ccc(c2)OC)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C)OC
• InChI: InChI=1S/C22H33N5O3/c1-15(2)12-24-22(28)20-14-27(26-25-20)18-7-5-17(6-8-18)23-13-16-11-19(29-3)9-10-21(16)30-4/h9-11,14-15,17-18,23H,5-8,12-13H2,1-4H3,(H,24,28)/t17-,18+
• InChIKey: GWDYDBFNWPKDSQ-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2,5-dimethoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2,5-dimethoxyphenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{cis-4-[(2,5-dimethoxybenzyl)amino]cyclohexyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724025
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27569652
• LogD (pH = 7.4): 0.93200904
• Log P: 2.872081
• Molar Refractivity: 127.3205 cm^3
• Polarizability: 44.715588 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.39
• LOG S: -4.39
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 6