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

• ChemBase ID: 332847
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)CCc2c(OC)cccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccccc1CCC(=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)19-14-27(26-25-19)18-11-9-17(10-12-18)24-21(28)13-8-16-6-4-5-7-20(16)30-3/h4-7,14-15,17-18H,8-13H2,1-3H3,(H,23,29)(H,24,28)/t17-,18+
• InChIKey: UWFOESPYXOCFHK-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843144
• 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: 43.736553 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: -5.58
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6