1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-(pyridin-4-yl)-1,4-diazepane

• ChemBase ID: 861206
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CCN(c2ccncc2)CCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H26N6O/c1-22-8-2-11-25-17(15-22)14-18(21-25)19(26)24-10-3-9-23(12-13-24)16-4-6-20-7-5-16/h4-7,14H,2-3,8-13,15H2,1H3
• InChIKey: SLSUIXVJOJAEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0966308
• LogD (pH = 7.4): -0.5738209
• Log P: 0.41530842
• Molar Refractivity: 114.0349 cm^3
• Polarizability: 38.21712 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.01
• LOG S: -3.09
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 2