1-ethyl-5-{methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 441312
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc2c(n1C)cccc2)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1nc2c(n1C)cccc2)C)C(=O)O
• InChI: InChI=1S/C20H25N5O2/c1-4-25-16-10-9-13(11-14(16)19(22-25)20(26)27)23(2)12-18-21-15-7-5-6-8-17(15)24(18)3/h5-8,13H,4,9-12H2,1-3H3,(H,26,27)
• InChIKey: WIQOHOAQQAJTKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-{methyl[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-{methyl[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-{methyl[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.267942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.081880435
• LogD (pH = 7.4): -0.13467233
• Log P: -0.08199608
• Molar Refractivity: 115.251 cm^3
• Polarizability: 40.43393 Å^3
• Polar Surface Area: 76.18 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: 2.81
• LOG S: -4.28
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5