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

• ChemBase ID: 350525
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: n1n2c(cc1CN1CCN(Cc3ncccc3)CCC1)CNCCC2
• Canonical SMILES: c1ccc(nc1)CN1CCCN(CC1)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H28N6/c1-2-7-21-17(5-1)15-23-8-4-9-24(12-11-23)16-18-13-19-14-20-6-3-10-25(19)22-18/h1-2,5,7,13,20H,3-4,6,8-12,14-16H2
• InChIKey: YQNKTIAKAQERPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.7233844
• LogD (pH = 7.4): -1.4040611
• Log P: 0.28611118
• Molar Refractivity: 111.8528 cm^3
• Polarizability: 39.129433 Å^3
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.86
• LOG S: 0.47
• Polar Surface Area: 49.22 Å^2
• Rotatable Bonds: 4