N-cyclopropyl-5-(6-oxo-1-propylpiperidine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 793918
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c1(nn2c(c1)CN(C(=O)C1CN(C(=O)CC1)CCC)CCC2)C(=O)NC1CC1
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C20H29N5O3/c1-2-8-23-12-14(4-7-18(23)26)20(28)24-9-3-10-25-16(13-24)11-17(22-25)19(27)21-15-5-6-15/h11,14-15H,2-10,12-13H2,1H3,(H,21,27)
• InChIKey: LNYKXLRMPIPUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.16862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12647393
• LogD (pH = 7.4): -0.12647249
• Log P: -0.12647241
• Molar Refractivity: 115.8339 cm^3
• Polarizability: 39.734 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -3.07
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5