3-{5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 714447
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: c1(nc(sc1)NC)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C15H19N5O3S/c1-16-15-17-12(9-24-15)14(23)19-5-2-6-20-11(8-19)7-10(18-20)3-4-13(21)22/h7,9H,2-6,8H2,1H3,(H,16,17)(H,21,22)
• InChIKey: JWILIJNLPWCMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-(5-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8087997
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3089558
• LogD (pH = 7.4): -2.8708363
• Log P: 0.3899115
• Molar Refractivity: 101.208 cm^3
• Polarizability: 33.156685 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.66
• LOG S: -1.64
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5