1-(cyclohexylmethyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 819630
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C21H30N6O2/c28-21(19-16-27(25-24-19)15-17-6-2-1-3-7-17)23-14-20(18-8-4-5-9-22-18)26-10-12-29-13-11-26/h4-5,8-9,16-17,20H,1-3,6-7,10-15H2,(H,23,28)
• InChIKey: CVULRTFWVZXHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.706463
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1402159
• LogD (pH = 7.4): 2.194298
• Log P: 2.1950529
• Molar Refractivity: 121.4389 cm^3
• Polarizability: 42.434643 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.72
• LOG S: -3.38
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7