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

• ChemBase ID: 846485
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)CCc2cnccc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)CCc1cccnc1)C
• InChI: InChI=1S/C21H30N6O2/c1-15(2)12-23-21(29)19-14-27(26-25-19)18-8-6-17(7-9-18)24-20(28)10-5-16-4-3-11-22-13-16/h3-4,11,13-15,17-18H,5-10,12H2,1-2H3,(H,23,29)(H,24,28)/t17-,18+
• InChIKey: DSTHBDNUNQJYMX-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721908
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8185406
• LogD (pH = 7.4): 1.9091122
• Log P: 1.9104527
• Molar Refractivity: 121.6167 cm^3
• Polarizability: 42.16048 Å^3
• Polar Surface Area: 101.8 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: 1.99
• LOG S: -5.33
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7