1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase ID: 677179
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: n12c(nc(cc1N1CCC(c3n4c(nn3)CCCCC4)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)N1CCC(CC1)c1nnc2n1CCCCC2)C
• InChI: InChI=1S/C20H27N7/c1-14-13-19(27-18(21-14)12-15(2)24-27)25-10-7-16(8-11-25)20-23-22-17-6-4-3-5-9-26(17)20/h12-13,16H,3-11H2,1-2H3
• InChIKey: ZMSPSZQMXBFBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-[1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8873836
• LogD (pH = 7.4): 1.8897439
• Log P: 1.8897741
• Molar Refractivity: 117.4811 cm^3
• Polarizability: 39.304382 Å^3
• Polar Surface Area: 64.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -3.74
• Polar Surface Area: 64.14 Å^2
• Rotatable Bonds: 2