2-[1-(1H-indazole-3-carbonyl)pyrrolidin-2-yl]-6-methyl-1H-1,3-benzodiazole

• ChemBase ID: 406680
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)n[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N5O/c1-12-8-9-15-16(11-12)22-19(21-15)17-7-4-10-25(17)20(26)18-13-5-2-3-6-14(13)23-24-18/h2-3,5-6,8-9,11,17H,4,7,10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: GFZUXVZUMYGRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1H-indazole-3-carbonyl)pyrrolidin-2-yl]-6-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(1H-indazole-3-carbonyl)pyrrolidin-2-yl]-5-methyl-3H-1,3-benzodiazole
• Synonyms: 3-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.169373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0329978
• LogD (pH = 7.4): 3.191994
• Log P: 3.1952233
• Molar Refractivity: 99.7505 cm^3
• Polarizability: 39.821426 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -4.19
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2