N-(propan-2-yl)-1-[(1s,4s)-4-{[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 314102
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC/C=C/c2c(OC)cccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccccc1/C=C/CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H31N5O2/c1-16(2)24-22(28)20-15-27(26-25-20)19-12-10-18(11-13-19)23-14-6-8-17-7-4-5-9-21(17)29-3/h4-9,15-16,18-19,23H,10-14H2,1-3H3,(H,24,28)/b8-6+/t18-,19+
• InChIKey: KZNSKFUPEQTMRY-ATMNSAGYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.846983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.033923995
• LogD (pH = 7.4): 0.85619867
• Log P: 3.168748
• Molar Refractivity: 126.5991 cm^3
• Polarizability: 43.86395 Å^3
• Polar Surface Area: 81.07 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: 2.03
• LOG S: -4.84
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6