1-(3-phenylpropyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-diazepane

• ChemBase ID: 564748
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: n1n2c(cc1CN1CCN(CCC1)CCCc1ccccc1)CNCCC2
• Canonical SMILES: c1ccc(cc1)CCCN1CCCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H33N5/c1-2-7-20(8-3-1)9-4-11-25-12-6-13-26(16-15-25)19-21-17-22-18-23-10-5-14-27(22)24-21/h1-3,7-8,17,23H,4-6,9-16,18-19H2
• InChIKey: SOUFEEGXHRPHCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenylpropyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,4-diazepane
• Synonyms: 2-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.069011
• LogD (pH = 7.4): -1.0316291
• Log P: 2.1555417
• Molar Refractivity: 123.8879 cm^3
• Polarizability: 43.661854 Å^3
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -2.29
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 6