methyl 3-{[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}propanoate

• ChemBase ID: 498421
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H25N3O3/c1-13-7-8-15(11-14(13)2)23-18-6-4-5-17(16(18)12-21-23)22-19(24)9-10-20(25)26-3/h7-8,11-12,17H,4-6,9-10H2,1-3H3,(H,22,24)
• InChIKey: YTMLHXDLJONCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]carbamoyl}propanoate
• IUPAC Traditional name: methyl 3-{[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamoyl}propanoate
• Synonyms: methyl 4-{[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394499
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7540846
• LogD (pH = 7.4): 2.7541645
• Log P: 2.7541654
• Molar Refractivity: 100.295 cm^3
• Polarizability: 38.667408 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -5.65
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5