N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 549950
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C19H26N6O/c1-12-8-9-21-16(10-12)18(13-2-3-13)22-19(26)17-11-25(24-23-17)15-6-4-14(20)5-7-15/h8-11,13-15,18H,2-7,20H2,1H3,(H,22,26)/t14-,15+,18?
• InChIKey: DGKWJPQDWRAYSV-MVVMVCHASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712323
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2234268
• LogD (pH = 7.4): -0.86029047
• Log P: 1.7046791
• Molar Refractivity: 109.9247 cm^3
• Polarizability: 37.972733 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -0.85
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5