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

• ChemBase ID: 848994
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1C(Cn2nccc2)CCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C17H24N6O/c1-20-7-4-10-23-15(12-20)11-16(19-23)17(24)22-9-2-5-14(22)13-21-8-3-6-18-21/h3,6,8,11,14H,2,4-5,7,9-10,12-13H2,1H3
• InChIKey: JPWPPPSHVWKLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.99906635
• LogD (pH = 7.4): 0.37851474
• Log P: 0.5299268
• Molar Refractivity: 114.9814 cm^3
• Polarizability: 34.798233 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.57
• LOG S: -1.56
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 3