N-cyclopentyl-3-[5-(cyclopentylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase ID: 486724
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)CC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CCC2)CC1CCCC1
• InChI: InChI=1S/C21H34N4O/c26-21(22-18-8-3-4-9-18)11-10-19-14-20-16-24(12-5-13-25(20)23-19)15-17-6-1-2-7-17/h14,17-18H,1-13,15-16H2,(H,22,26)
• InChIKey: MKMKFVUJHXQXQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-[5-(cyclopentylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC Traditional name: N-cyclopentyl-3-[5-(cyclopentylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• Synonyms: N-cyclopentyl-3-[5-(cyclopentylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.57503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22349201
• LogD (pH = 7.4): 1.543825
• Log P: 2.5483215
• Molar Refractivity: 116.0389 cm^3
• Polarizability: 40.747326 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.51
• LOG S: -3.96
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6