2-(2-{[(dimethylcarbamoyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)acetic acid

• ChemBase ID: 470706
• Molecular Formular: C13H21N5O3
• Molecular Mass: 295.33754
• Monoisotopic Mass: 295.16443956
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C13H21N5O3/c1-16(2)13(21)14-7-10-6-11-8-17(9-12(19)20)4-3-5-18(11)15-10/h6H,3-5,7-9H2,1-2H3,(H,14,21)(H,19,20)
• InChIKey: GJIMYBYRVHIFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(dimethylcarbamoyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)acetic acid
• IUPAC Traditional name: (2-{[(dimethylcarbamoyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)acetic acid
• Synonyms: [2-({[(dimethylamino)carbonyl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4243368
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9522047
• LogD (pH = 7.4): -3.99842
• Log P: -3.95184
• Molar Refractivity: 88.2277 cm^3
• Polarizability: 29.212019 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.11
• LOG S: -3.79
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 4