N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 765054
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1nn2c(c1)nccc2)C
• InChI: InChI=1S/C19H25N7O/c1-14(2)12-24-6-4-8-25-16(13-24)9-15(22-25)11-21-19(27)17-10-18-20-5-3-7-26(18)23-17/h3,5,7,9-10,14H,4,6,8,11-13H2,1-2H3,(H,21,27)
• InChIKey: AQHQAGCKNDZZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.721996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5237383
• LogD (pH = 7.4): 0.22966143
• Log P: 1.3410802
• Molar Refractivity: 125.4313 cm^3
• Polarizability: 38.93145 Å^3
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -2.19
• Polar Surface Area: 80.35 Å^2
• Rotatable Bonds: 5