2-methyl-4-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyridine-3-carboxamide

• ChemBase ID: 739653
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H23N5O/c1-15-20(19(8-10-23-15)16-6-3-2-4-7-16)21(27)24-13-17-12-18-14-22-9-5-11-26(18)25-17/h2-4,6-8,10,12,22H,5,9,11,13-14H2,1H3,(H,24,27)
• InChIKey: BWTDTFJYEROZKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-methyl-4-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyridine-3-carboxamide
• Synonyms: 2-methyl-4-phenyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7838482
• LogD (pH = 7.4): -0.049532842
• Log P: 1.2090751
• Molar Refractivity: 116.6196 cm^3
• Polarizability: 41.31282 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -3.19
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4