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

• ChemBase ID: 850634
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2c(OC)cccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccccc1CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)22-20(26)18-13-25(24-23-18)17-10-8-16(9-11-17)21-12-15-6-4-5-7-19(15)27-3/h4-7,13-14,16-17,21H,8-12H2,1-3H3,(H,22,26)/t16-,17+
• InChIKey: PKJLNTMNYBQBHM-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.845394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6151577
• LogD (pH = 7.4): 0.47421652
• Log P: 2.5588322
• Molar Refractivity: 116.2805 cm^3
• Polarizability: 40.34956 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.68
• LOG S: -4.1
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5