methyl 2-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase ID: 388303
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c12n(nc(c1)CN(Cc1n[nH]c3c1CCC3)C)CCCN(C(=O)OC)C2
• Canonical SMILES: COC(=O)N1CCCn2c(C1)cc(n2)CN(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H26N6O2/c1-22(12-17-15-5-3-6-16(15)19-20-17)10-13-9-14-11-23(18(25)26-2)7-4-8-24(14)21-13/h9H,3-8,10-12H2,1-2H3,(H,19,20)
• InChIKey: XEFNBUTXXGRLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC Traditional name: methyl 2-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• Synonyms: methyl 2-{[methyl(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56896144
• LogD (pH = 7.4): 0.8956428
• Log P: 0.9019009
• Molar Refractivity: 110.8838 cm^3
• Polarizability: 37.471012 Å^3
• Polar Surface Area: 79.28 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: 0.6
• LOG S: -1.32
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 5