N-(propan-2-yl)-1-[(1s,4s)-4-[3-(3-methoxyphenyl)propanamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 717849
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)CCc2cc(OC)ccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H31N5O3/c1-15(2)23-22(29)20-14-27(26-25-20)18-10-8-17(9-11-18)24-21(28)12-7-16-5-4-6-19(13-16)30-3/h4-6,13-15,17-18H,7-12H2,1-3H3,(H,23,29)(H,24,28)/t17-,18+
• InChIKey: QASCZIDKPMGKMT-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-[(1s,4s)-4-[3-(3-methoxyphenyl)propanamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[(1s,4s)-4-[3-(3-methoxyphenyl)propanamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-(cis-4-{[3-(3-methoxyphenyl)propanoyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843143
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4995334
• LogD (pH = 7.4): 2.4995198
• Log P: 2.4995337
• Molar Refractivity: 125.66 cm^3
• Polarizability: 43.73643 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.19
• LOG S: -4.99
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6