1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethan-1-one

• ChemBase ID: 726337
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CNC)CC1)C1CC1)Cn1nccc1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C17H25N7O/c1-18-11-16(25)22-9-5-13(6-10-22)17-21-20-15(24(17)14-3-4-14)12-23-8-2-7-19-23/h2,7-8,13-14,18H,3-6,9-12H2,1H3
• InChIKey: ZJPSXBAFYHTTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylamino)ethanone
• Synonyms: (2-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8220792
• LogD (pH = 7.4): -2.2703493
• Log P: -0.8459002
• Molar Refractivity: 106.7524 cm^3
• Polarizability: 35.908726 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.8
• LOG S: -2.33
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6