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

• ChemBase ID: 485182
• Molecular Formular: C16H25N7O
• Molecular Mass: 331.416
• Monoisotopic Mass: 331.21205846
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1nc(c[nH]1)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C16H25N7O/c1-12-8-17-15(19-12)11-22-5-4-6-23-14(10-22)7-13(20-23)9-18-16(24)21(2)3/h7-8H,4-6,9-11H2,1-3H3,(H,17,19)(H,18,24)
• InChIKey: KXLLJKWYOHSZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3055823
• LogD (pH = 7.4): -0.99937785
• Log P: -0.8986282
• Molar Refractivity: 103.629 cm^3
• Polarizability: 34.960438 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.73
• LOG S: -2.3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4