N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 508057
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n1(c2c(cn1)C(NC(=O)CCn1nnnc1C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)CCn1nnnc1C
• InChI: InChI=1S/C20H25N7O/c1-13-9-14(2)11-16(10-13)27-19-6-4-5-18(17(19)12-21-27)22-20(28)7-8-26-15(3)23-24-25-26/h9-12,18H,4-8H2,1-3H3,(H,22,28)
• InChIKey: XUUQBYDJROLCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(5-methyl-1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1974456
• LogD (pH = 7.4): 2.197526
• Log P: 2.197527
• Molar Refractivity: 120.7482 cm^3
• Polarizability: 40.646473 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -4.19
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5