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

• ChemBase ID: 790122
• Molecular Formular: C18H18N8O2
• Molecular Mass: 378.38792
• Monoisotopic Mass: 378.15527186
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)C)NC(=O)CCn1nnnc1C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)Oc1cccnc1)C)CCn1nnnc1C
• InChI: InChI=1S/C18H18N8O2/c1-12-21-23-24-26(12)10-8-16(27)20-18-17-14(25(2)22-18)6-3-7-15(17)28-13-5-4-9-19-11-13/h3-7,9,11H,8,10H2,1-2H3,(H,20,22,27)
• InChIKey: JXYILKXVZUUBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.281268
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.90206987
• LogD (pH = 7.4): 0.94820035
• Log P: 0.9488846
• Molar Refractivity: 126.6651 cm^3
• Polarizability: 38.99978 Å^3
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.63
• LOG S: -3.35
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 6