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

• ChemBase ID: 742279
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2c(c(OC)ccc2)O)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cccc(c1O)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-14(2)11-23-21(28)18-13-26(25-24-18)17-9-7-16(8-10-17)22-12-15-5-4-6-19(29-3)20(15)27/h4-6,13-14,16-17,22,27H,7-12H2,1-3H3,(H,23,28)/t16-,17+
• InChIKey: MXOYNZVJYZBOOA-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.5767975
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.461353
• LogD (pH = 7.4): 0.5240781
• Log P: 1.6312197
• Molar Refractivity: 122.8382 cm^3
• Polarizability: 42.809944 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.56
• LOG S: -3.99
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 6