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

• ChemBase ID: 695316
• Molecular Formular: C23H35N5O4
• Molecular Mass: 445.5551
• Monoisotopic Mass: 445.26890463
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2c(cc(c(c2)OC)OC)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(OC)c(cc1CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C)OC
• InChI: InChI=1S/C23H35N5O4/c1-15(2)12-25-23(29)19-14-28(27-26-19)18-8-6-17(7-9-18)24-13-16-10-21(31-4)22(32-5)11-20(16)30-3/h10-11,14-15,17-18,24H,6-9,12-13H2,1-5H3,(H,25,29)/t17-,18+
• InChIKey: VYDFRRJOHHWDCU-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.723758
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.41945532
• LogD (pH = 7.4): 0.83750606
• Log P: 2.7144098
• Molar Refractivity: 133.7837 cm^3
• Polarizability: 47.249886 Å^3
• Polar Surface Area: 99.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.03
• LOG S: -4.66
• Polar Surface Area: 99.53 Å^2
• Rotatable Bonds: 6