3-methyl-1-propyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 548432
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C16H24N6O/c1-3-8-22-9-15(12(2)20-22)16(23)19-13-4-6-14(7-5-13)21-10-17-18-11-21/h9-11,13-14H,3-8H2,1-2H3,(H,19,23)/t13-,14-
• InChIKey: LPTZVZAGCXFHFS-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-methyl-1-propyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyrazole-4-carboxamide
• Synonyms: 3-methyl-1-propyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.603477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.53485435
• LogD (pH = 7.4): 0.5352468
• Log P: 0.53525203
• Molar Refractivity: 101.3487 cm^3
• Polarizability: 32.98213 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -2.33
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5