N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2-hydroxy-5-methoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 776446
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2c(ccc(c2)OC)O)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1ccc(c(c1)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C)O
• InChI: InChI=1S/C21H31N5O3/c1-14(2)11-23-21(28)19-13-26(25-24-19)17-6-4-16(5-7-17)22-12-15-10-18(29-3)8-9-20(15)27/h8-10,13-14,16-17,22,27H,4-7,11-12H2,1-3H3,(H,23,28)/t16-,17+
• InChIKey: QRYIBRLINJTWJG-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2-hydroxy-5-methoxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-1-[(1s,4s)-4-{[(2-hydroxy-5-methoxyphenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{cis-4-[(2-hydroxy-5-methoxybenzyl)amino]cyclohexyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.728922
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.47908798
• LogD (pH = 7.4): 0.370848
• Log P: 1.5738682
• Molar Refractivity: 122.8382 cm^3
• Polarizability: 42.807564 Å^3
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.81
• LOG S: -3.94
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 6