N-(1-benzothiophen-5-ylmethyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 454115
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1cc2c(scc2)cc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)ccs2)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22N4OS/c24-19(21-12-14-2-4-18-15(10-14)6-9-25-18)5-3-16-11-17-13-20-7-1-8-23(17)22-16/h2,4,6,9-11,20H,1,3,5,7-8,12-13H2,(H,21,24)
• InChIKey: OHVGKJSEJQHWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-5-ylmethyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-(1-benzothiophen-5-ylmethyl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-(1-benzothien-5-ylmethyl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.508315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1544812
• LogD (pH = 7.4): 0.4669448
• Log P: 1.741355
• Molar Refractivity: 111.1397 cm^3
• Polarizability: 39.54303 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.93
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5