N-cyclopropyl-1-[(1s,4s)-4-[(2E)-3-(thiophen-2-yl)prop-2-enamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 555044
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)/C=C/c2sccc2)CC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CC1)/C=C/c1cccs1
• InChI: InChI=1S/C19H23N5O2S/c25-18(10-9-16-2-1-11-27-16)20-13-5-7-15(8-6-13)24-12-17(22-23-24)19(26)21-14-3-4-14/h1-2,9-15H,3-8H2,(H,20,25)(H,21,26)/b10-9+/t13-,15+
• InChIKey: FPAMHXQLJIVAGM-XDKHPFTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[(1s,4s)-4-[(2E)-3-(thiophen-2-yl)prop-2-enamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[(1s,4s)-4-[(2E)-3-(thiophen-2-yl)prop-2-enamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-(cis-4-{[(2E)-3-(2-thienyl)-2-propenoyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8360195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3427904
• LogD (pH = 7.4): 2.3427773
• Log P: 2.3427913
• Molar Refractivity: 115.2238 cm^3
• Polarizability: 39.009914 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.22
• LOG S: -5.72
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6