4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methylcyclopropanecarbonyl)piperidine

• ChemBase ID: 443008
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)C2(CC2)C)CC1)Cn1cncc1)C1CC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H26N6O/c1-19(6-7-19)18(26)24-9-4-14(5-10-24)17-22-21-16(25(17)15-2-3-15)12-23-11-8-20-13-23/h8,11,13-15H,2-7,9-10,12H2,1H3
• InChIKey: PMRMJZQRKPTVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1-methylcyclopropanecarbonyl)piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylcyclopropanecarbonyl)piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(1-methylcyclopropyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13335024
• LogD (pH = 7.4): 0.59809685
• Log P: 0.6588058
• Molar Refractivity: 99.4664 cm^3
• Polarizability: 37.33663 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.24
• LOG S: -3.3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5