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

• ChemBase ID: 857671
• Molecular Formular: C22H33N5O4
• Molecular Mass: 431.52852
• Monoisotopic Mass: 431.25325456
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2c(cc(c(c2)OC)OC)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C)OC
• InChI: InChI=1S/C22H33N5O4/c1-14(2)24-22(28)18-13-27(26-25-18)17-8-6-16(7-9-17)23-12-15-10-20(30-4)21(31-5)11-19(15)29-3/h10-11,13-14,16-17,23H,6-9,12H2,1-5H3,(H,24,28)/t16-,17+
• InChIKey: IDNKBJZRHYJNNF-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-[(1s,4s)-4-{[(2,4,5-trimethoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[(1s,4s)-4-{[(2,4,5-trimethoxyphenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-{cis-4-[(2,4,5-trimethoxybenzyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.844585
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8903825
• LogD (pH = 7.4): 0.36655954
• Log P: 2.2434895
• Molar Refractivity: 129.2069 cm^3
• Polarizability: 45.414032 Å^3
• Polar Surface Area: 99.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.41
• LOG S: -4.26
• Polar Surface Area: 99.53 Å^2
• Rotatable Bonds: 5