N-cyclopropyl-5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 372926
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(nn2c(c1)CN(Cc1c(nc3c(c1)ccc(c3)C)O)CCC2)C(=O)NC1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN1CCCn2c(C1)cc(n2)C(=O)NC1CC1)O
• InChI: InChI=1S/C22H25N5O2/c1-14-3-4-15-10-16(21(28)24-19(15)9-14)12-26-7-2-8-27-18(13-26)11-20(25-27)22(29)23-17-5-6-17/h3-4,9-11,17H,2,5-8,12-13H2,1H3,(H,23,29)(H,24,28)
• InChIKey: YVDWBTQHHBUXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-cyclopropyl-5-[(2-hydroxy-7-methylquinolin-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.696683
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8922063
• LogD (pH = 7.4): 2.4742403
• Log P: 2.763111
• Molar Refractivity: 122.9618 cm^3
• Polarizability: 43.26748 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.32
• LOG S: -4.03
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 4