N-cyclopropyl-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 439324
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(nn2c(c1)CN(C/C(=C/c1ccccc1)/C)CCC2)C(=O)NC1CC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C21H26N4O/c1-16(12-17-6-3-2-4-7-17)14-24-10-5-11-25-19(15-24)13-20(23-25)21(26)22-18-8-9-18/h2-4,6-7,12-13,18H,5,8-11,14-15H2,1H3,(H,22,26)/b16-12+
• InChIKey: BCUOWIUMQPUWDJ-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-cyclopropyl-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.169992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9918934
• LogD (pH = 7.4): 2.4573464
• Log P: 2.65442
• Molar Refractivity: 116.3055 cm^3
• Polarizability: 39.650356 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.87
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5