N-(1-methyl-1H-indazol-5-yl)-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 646489
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n1n(c2c(c1)cc(NC(=O)c1c(C3CNCC3)cccc1)cc2)C
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C19H20N4O/c1-23-18-7-6-15(10-14(18)12-21-23)22-19(24)17-5-3-2-4-16(17)13-8-9-20-11-13/h2-7,10,12-13,20H,8-9,11H2,1H3,(H,22,24)
• InChIKey: CYODZSBIBFPPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-indazol-5-yl)-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-(1-methylindazol-5-yl)-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-(1-methyl-1H-indazol-5-yl)-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.690114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9841438
• LogD (pH = 7.4): -0.6121082
• Log P: 2.2503185
• Molar Refractivity: 107.5656 cm^3
• Polarizability: 37.11664 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -3.06
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3