N-cyclopropyl-5-(quinolin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 703050
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(nn2c(c1)CN(c1c3c(ncc1)cccc3)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)c1ccnc2c1cccc2)NC1CC1
• InChI: InChI=1S/C20H21N5O/c26-20(22-14-6-7-14)18-12-15-13-24(10-3-11-25(15)23-18)19-8-9-21-17-5-2-1-4-16(17)19/h1-2,4-5,8-9,12,14H,3,6-7,10-11,13H2,(H,22,26)
• InChIKey: BUZCAPNVEOVUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-(quinolin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-(quinolin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-cyclopropyl-5-quinolin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81169236
• LogD (pH = 7.4): 1.5026207
• Log P: 2.1254447
• Molar Refractivity: 111.5121 cm^3
• Polarizability: 38.668556 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.83
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3