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

• ChemBase ID: 721809
• Molecular Formular: C22H33N5O3
• Molecular Mass: 415.52912
• Monoisotopic Mass: 415.25833994
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2c(c(OCC)ccc2)O)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCOc1cccc(c1O)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C22H33N5O3/c1-4-26(5-2)22(29)19-15-27(25-24-19)18-12-10-17(11-13-18)23-14-16-8-7-9-20(21(16)28)30-6-3/h7-9,15,17-18,23,28H,4-6,10-14H2,1-3H3/t17-,18+
• InChIKey: HLQCYFVAHZPUFA-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[(1s,4s)-4-{[(3-ethoxy-2-hydroxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[(1s,4s)-4-{[(3-ethoxy-2-hydroxyphenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{cis-4-[(3-ethoxy-2-hydroxybenzyl)amino]cyclohexyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.564244
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4101706
• LogD (pH = 7.4): 0.5837283
• Log P: 1.6873059
• Molar Refractivity: 128.2365 cm^3
• Polarizability: 44.647102 Å^3
• Polar Surface Area: 92.51 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: 1.37
• LOG S: -3.93
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5