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

• ChemBase ID: 380712
• Molecular Formular: C20H29N5O5S
• Molecular Mass: 451.53976
• Monoisotopic Mass: 451.18894005
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)OC)N[C@@H]1CC[C@H](n2nnc(c2)C(=O)NC(C)C)CC1
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C20H29N5O5S/c1-13(2)21-20(26)17-12-25(24-22-17)15-7-5-14(6-8-15)23-31(27,28)16-9-10-18(29-3)19(11-16)30-4/h9-15,23H,5-8H2,1-4H3,(H,21,26)/t14-,15+
• InChIKey: QSGZELPIPRPAQW-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.249642
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6725119
• LogD (pH = 7.4): 1.6719754
• Log P: 1.6725188
• Molar Refractivity: 126.5503 cm^3
• Polarizability: 44.88601 Å^3
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 2
• Log P: 1.14
• LOG S: -4.54
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 4