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

• ChemBase ID: 381305
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)C/C=C(/CCC=C(C)C)\C
• Canonical SMILES: C/C(=C\CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)/CCC=C(C)C
• InChI: InChI=1S/C21H35N5O/c1-17(2)8-6-9-18(3)10-13-25-11-7-12-26-20(16-25)14-19(23-26)15-22-21(27)24(4)5/h8,10,14H,6-7,9,11-13,15-16H2,1-5H3,(H,22,27)/b18-10+
• InChIKey: KMVZLEQTMMQEQB-VCHYOVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(2E)-3,7-dimethylocta-2,6-dien-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-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• Synonyms: N'-({5-[(2E)-3,7-dimethylocta-2,6-dien-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: 14.87342
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08009611
• LogD (pH = 7.4): 1.7995746
• Log P: 2.3117924
• Molar Refractivity: 125.0639 cm^3
• Polarizability: 42.859177 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: 3.01
• LOG S: -4.49
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7