N-cyclopropyl-1-[(1s,4s)-4-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 604496
• Molecular Formular: C22H31N5O3
• Molecular Mass: 413.51324
• Monoisotopic Mass: 413.24268988
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2cc(c(cc2)OC)OCC)CC1)C(=O)NC1CC1
• Canonical SMILES: CCOc1cc(CN[C@@H]2CC[C@@H](CC2)n2nnc(c2)C(=O)NC2CC2)ccc1OC
• InChI: InChI=1S/C22H31N5O3/c1-3-30-21-12-15(4-11-20(21)29-2)13-23-16-7-9-18(10-8-16)27-14-19(25-26-27)22(28)24-17-5-6-17/h4,11-12,14,16-18,23H,3,5-10,13H2,1-2H3,(H,24,28)/t16-,18+
• InChIKey: KQBXVQSESOKOEL-MAEOIBBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[(1s,4s)-4-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[(1s,4s)-4-{[(3-ethoxy-4-methoxyphenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-{cis-4-[(3-ethoxy-4-methoxybenzyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.840992
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.760865
• LogD (pH = 7.4): 0.04437427
• Log P: 2.3673522
• Molar Refractivity: 125.5361 cm^3
• Polarizability: 43.99509 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.47
• LOG S: -4.68
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 6