N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-indazole-3-carboxamide

• ChemBase ID: 789538
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NCC1CN(Cc2nc[nH]c2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H22N6O/c1-12-2-3-16-15(6-12)17(23-22-16)18(25)20-7-13-4-5-24(9-13)10-14-8-19-11-21-14/h2-3,6,8,11,13H,4-5,7,9-10H2,1H3,(H,19,21)(H,20,25)(H,22,23)
• InChIKey: WFLVCYAWQWSYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-indazole-3-carboxamide
• Synonyms: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-5-methyl-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.419515
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.87352437
• LogD (pH = 7.4): 0.63937837
• Log P: 0.89322764
• Molar Refractivity: 97.3319 cm^3
• Polarizability: 37.500305 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.21
• LOG S: -3.16
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5