N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 649215
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C18H27N7O/c19-14-4-6-15(7-5-14)25-12-16(22-23-25)18(26)20-9-1-11-24-17(8-10-21-24)13-2-3-13/h8,10,12-15H,1-7,9,11,19H2,(H,20,26)/t14-,15+
• InChIKey: CJVANFAZXZRYQT-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3292155
• LogD (pH = 7.4): -2.0407321
• Log P: 0.528314
• Molar Refractivity: 121.4636 cm^3
• Polarizability: 37.54107 Å^3
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.19
• LOG S: -3.28
• Polar Surface Area: 103.65 Å^2
• Rotatable Bonds: 7