4-methyl-5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 472251
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)COc2ccccc2)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)C(=O)N1CCc2c(C1)c(n[nH]2)COc1ccccc1)C
• InChI: InChI=1S/C18H19N5O2S/c1-11-16(26-18(19)20-11)17(24)23-8-7-14-13(9-23)15(22-21-14)10-25-12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H2,19,20)(H,21,22)
• InChIKey: CNINNICIJQBGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-methyl-5-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-thiazol-2-amine
• Synonyms: 4-methyl-5-{[3-(phenoxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-1,3-thiazol-2-amin

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4549443
• LogD (pH = 7.4): 1.4572479
• Log P: 1.4572837
• Molar Refractivity: 100.8386 cm^3
• Polarizability: 37.1968 Å^3
• Polar Surface Area: 97.13 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: 1.86
• LOG S: -3.47
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 4