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

• ChemBase ID: 685291
• Molecular Formular: C20H35N5O
• Molecular Mass: 361.5248
• Monoisotopic Mass: 361.28416077
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC(CCC=C(C)C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)CCC=C(C)C
• InChI: InChI=1S/C20H35N5O/c1-16(2)8-6-9-17(3)14-24-10-7-11-25-19(15-24)12-18(22-25)13-21-20(26)23(4)5/h8,12,17H,6-7,9-11,13-15H2,1-5H3,(H,21,26)
• InChIKey: ZDHGQRCDAUNDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50452435
• LogD (pH = 7.4): 1.2682313
• Log P: 2.1948495
• Molar Refractivity: 119.6899 cm^3
• Polarizability: 41.256615 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.23
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7