N-(1H-indol-4-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 496658
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C18H22N6O/c19-13-4-6-14(7-5-13)24-11-17(22-23-24)18(25)21-10-12-2-1-3-16-15(12)8-9-20-16/h1-3,8-9,11,13-14,20H,4-7,10,19H2,(H,21,25)/t13-,14+
• InChIKey: KFNMFGAQLNEAGX-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(1H-indol-4-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-(1H-indol-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.42999
• Molar Refractivity: 106.9618 cm^3
• Polarizability: 37.50151 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.688005
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4185584
• LogD (pH = 7.4): -1.130135

供应商提供(Chembridge)

• Log P: 0.67
• LOG S: -2.24
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3