methyl 3-chloro-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]amino}benzoate

• ChemBase ID: 418304
• Molecular Formular: C18H21ClN4O3
• Molecular Mass: 376.83734
• Monoisotopic Mass: 376.13021823
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1c(cc(C(=O)OC)cc1)Cl)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C18H21ClN4O3/c1-23(10-16-12-5-3-4-6-14(12)21-22-16)18(25)20-15-8-7-11(9-13(15)19)17(24)26-2/h7-9H,3-6,10H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: HIXGSBCUDGZEAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]amino}benzoate
• IUPAC Traditional name: methyl 3-chloro-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]amino}benzoate
• Synonyms: methyl 3-chloro-4-({[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.676233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.258649
• LogD (pH = 7.4): 3.258738
• Log P: 3.2587614
• Molar Refractivity: 101.5127 cm^3
• Polarizability: 37.438374 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -4.37
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5