1-[(1s,4s)-4-aminocyclohexyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 774293
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C21H29N5O/c1-14(16-7-6-15-4-2-3-5-17(15)12-16)23-21(27)20-13-26(25-24-20)19-10-8-18(22)9-11-19/h6-7,12-14,18-19H,2-5,8-11,22H2,1H3,(H,23,27)/t14?,18-,19+
• InChIKey: CTEOGSIPTBJLTG-WUUXGELPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1s,4s)-4-aminocyclohexyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(1s,4s)-4-aminocyclohexyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3514952
• LogD (pH = 7.4): 0.6393773
• Log P: 3.2214787
• Molar Refractivity: 117.7763 cm^3
• Polarizability: 40.624172 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.25
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4