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

• ChemBase ID: 823840
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2ccc(cc2)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(cc1)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)12-23-21(27)20-14-26(25-24-20)18-8-6-17(7-9-18)22-13-16-4-10-19(28-3)11-5-16/h4-5,10-11,14-15,17-18,22H,6-9,12-13H2,1-3H3,(H,23,27)/t17-,18+
• InChIKey: YYSICOVRJDQJPQ-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.730669
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18987158
• LogD (pH = 7.4): 0.5032242
• Log P: 2.921222
• Molar Refractivity: 120.8573 cm^3
• Polarizability: 42.18882 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.3
• LOG S: -4.34
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6