5-cycloheptyl-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 643499
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(nn2c(c1)CN(CC2)C1CCCCCC1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C1CCCCCC1)NCc1ccccn1
• InChI: InChI=1S/C20H27N5O/c26-20(22-14-16-7-5-6-10-21-16)19-13-18-15-24(11-12-25(18)23-19)17-8-3-1-2-4-9-17/h5-7,10,13,17H,1-4,8-9,11-12,14-15H2,(H,22,26)
• InChIKey: QOPOHCXIGOXNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cycloheptyl-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-cycloheptyl-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-cycloheptyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.902655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61044735
• LogD (pH = 7.4): 2.148573
• Log P: 2.3832574
• Molar Refractivity: 112.5644 cm^3
• Polarizability: 38.914017 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -1.67
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4