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

• ChemBase ID: 651632
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(c(ccc1c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: O=C(c1ccc(n1C)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H23N5O/c1-24-18(15-6-3-2-4-7-15)8-9-19(24)20(26)22-13-16-12-17-14-21-10-5-11-25(17)23-16/h2-4,6-9,12,21H,5,10-11,13-14H2,1H3,(H,22,26)
• InChIKey: UXXBBEYTUJAYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58272
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4466208
• LogD (pH = 7.4): 0.18187901
• Log P: 1.4389398
• Molar Refractivity: 113.5955 cm^3
• Polarizability: 39.90399 Å^3
• Polar Surface Area: 63.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -3.53
• Polar Surface Area: 63.88 Å^2
• Rotatable Bonds: 4