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

• ChemBase ID: 717628
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc2c([nH]1)ccc(c2)C)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1nc2c([nH]1)ccc(c2)C)C)C(=O)O
• InChI: InChI=1S/C20H25N5O2/c1-4-25-17-8-6-13(10-14(17)19(23-25)20(26)27)24(3)11-18-21-15-7-5-12(2)9-16(15)22-18/h5,7,9,13H,4,6,8,10-11H2,1-3H3,(H,21,22)(H,26,27)
• InChIKey: RFOXRYZNQIGTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8772817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2122965
• LogD (pH = 7.4): 0.15923463
• Log P: 0.21409889
• Molar Refractivity: 115.3955 cm^3
• Polarizability: 40.435238 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.74
• LOG S: -4.22
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5