N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 779912
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(c(nn(c1)C)C)C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2
• Canonical SMILES: Cn1nc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C20H30N6O/c1-15-19(14-24(2)22-15)20(27)21-12-16-11-18-13-25(9-6-10-26(18)23-16)17-7-4-3-5-8-17/h11,14,17H,3-10,12-13H2,1-2H3,(H,21,27)
• InChIKey: CVPGSPOKKDWMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-dimethylpyrazole-4-carboxamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.30588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1972753
• LogD (pH = 7.4): 0.5761037
• Log P: 1.3897007
• Molar Refractivity: 128.8526 cm^3
• Polarizability: 40.14723 Å^3
• Polar Surface Area: 67.98 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: 1.75
• LOG S: -3.4
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4