{1-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine

• ChemBase ID: 323396
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(n2nnc(c2)CN)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)n1nnc(c1)CN)C
• InChI: InChI=1S/C16H25N7O/c1-3-4-12-9-15(21(2)19-12)16(24)22-7-5-14(6-8-22)23-11-13(10-17)18-20-23/h9,11,14H,3-8,10,17H2,1-2H3
• InChIKey: MFZLKAZDUULHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanamine
• IUPAC Traditional name: {1-[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanamine
• Synonyms: 1-(1-{1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.604329
• LogD (pH = 7.4): -0.9386435
• Log P: -0.040318877
• Molar Refractivity: 114.2627 cm^3
• Polarizability: 34.583504 Å^3
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.15
• LOG S: -1.95
• Polar Surface Area: 94.86 Å^2
• Rotatable Bonds: 5