4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide

• ChemBase ID: 751838
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)NCC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C17H25N7O/c1-2-18-17(25)22-10-6-13(7-11-22)16-21-20-15(24(16)14-4-5-14)12-23-9-3-8-19-23/h3,8-9,13-14H,2,4-7,10-12H2,1H3,(H,18,25)
• InChIKey: OPWXEEWPMGRZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide
• Synonyms: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-ethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.033685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10768431
• LogD (pH = 7.4): -0.10741569
• Log P: -0.10741226
• Molar Refractivity: 106.9401 cm^3
• Polarizability: 35.52981 Å^3
• Polar Surface Area: 80.87 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: 0.31
• LOG S: -3.28
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 5