1-({5-[(1-ethylpiperidin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase ID: 784229
• Molecular Formular: C19H34N6O
• Molecular Mass: 362.51286
• Monoisotopic Mass: 362.27940974
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H34N6O/c1-4-23-8-5-7-16(13-23)14-24-9-6-10-25-18(15-24)11-17(21-25)12-20-19(26)22(2)3/h11,16H,4-10,12-15H2,1-3H3,(H,20,26)
• InChIKey: KWQGXAZTJSUIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(1-ethylpiperidin-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC Traditional name: 1-({5-[(1-ethylpiperidin-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• Synonyms: N'-({5-[(1-ethylpiperidin-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.970968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1949806
• LogD (pH = 7.4): -2.1845558
• Log P: 0.17660365
• Molar Refractivity: 117.062 cm^3
• Polarizability: 40.455326 Å^3
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -2.29
• Polar Surface Area: 56.64 Å^2
• Rotatable Bonds: 5