N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 774906
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C19H28N6O2/c1-12-9-21-16(13(2)18(12)27-4)10-24(3)19(26)17-11-25(23-22-17)15-7-5-14(20)6-8-15/h9,11,14-15H,5-8,10,20H2,1-4H3/t14-,15+
• InChIKey: UHOHABLYDXJGPA-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5112777
• LogD (pH = 7.4): -1.330838
• Log P: 1.467187
• Molar Refractivity: 114.6385 cm^3
• Polarizability: 39.317207 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.28
• LOG S: -2.99
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5