1-(cyclopropylmethyl)-5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 437946
• Molecular Formular: C16H19N5O3S
• Molecular Mass: 361.41876
• Monoisotopic Mass: 361.12086049
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)NC)C2)CC1CC1)C(=O)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C16H19N5O3S/c1-17-16-18-11(8-25-16)14(22)20-5-4-12-10(7-20)13(15(23)24)19-21(12)6-9-2-3-9/h8-9H,2-7H2,1H3,(H,17,18)(H,23,24)
• InChIKey: OEIYKGAPACDNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylmethyl)-5-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• Synonyms: 1-(cyclopropylmethyl)-5-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.134041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1607848
• LogD (pH = 7.4): -2.2762694
• Log P: 1.1804414
• Molar Refractivity: 105.073 cm^3
• Polarizability: 34.184532 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: -1.0
• LOG S: -2.29
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5