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

• ChemBase ID: 322453
• Molecular Formular: C22H33N5O4
• Molecular Mass: 431.52852
• Monoisotopic Mass: 431.25325456
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2c(c(c(cc2)OC)OC)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1c(CN[C@@H]2CC[C@@H](CC2)n2nnc(c2)C(=O)NC(C)C)ccc(c1OC)OC
• InChI: InChI=1S/C22H33N5O4/c1-14(2)24-22(28)18-13-27(26-25-18)17-9-7-16(8-10-17)23-12-15-6-11-19(29-3)21(31-5)20(15)30-4/h6,11,13-14,16-17,23H,7-10,12H2,1-5H3,(H,24,28)/t16-,17+
• InChIKey: IIRXQMJUBHJGMX-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.844658
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8957986
• LogD (pH = 7.4): 0.34283653
• Log P: 2.2434895
• Molar Refractivity: 129.2069 cm^3
• Polarizability: 45.41639 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: 1.06
• LOG S: -4.23
• Polar Surface Area: 99.53 Å^2
• Rotatable Bonds: 5