3-(4-methyl-1,3-thiazol-5-yl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]propanamide

• ChemBase ID: 656645
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)CCc1scnc1C
• InChI: InChI=1S/C18H22N4O2S/c1-11(2)24-14-7-5-6-13-17(14)18(21-22(13)4)20-16(23)9-8-15-12(3)19-10-25-15/h5-7,10-11H,8-9H2,1-4H3,(H,20,21,23)
• InChIKey: JZIVRTGWVQCBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]propanamide
• IUPAC Traditional name: N-(4-isopropoxy-1-methylindazol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.303085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0690374
• LogD (pH = 7.4): 3.0693183
• Log P: 3.0693743
• Molar Refractivity: 111.1571 cm^3
• Polarizability: 38.45478 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.14
• LOG S: -4.5
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6