N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 505573
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(Cc2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6O/c1-12-8-16(23-22-12)18(25)19-9-13-6-7-24(10-13)11-17-20-14-4-2-3-5-15(14)21-17/h2-5,8,13H,6-7,9-11H2,1H3,(H,19,25)(H,20,21)(H,22,23)
• InChIKey: FAPQLBQOJWOCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-5-methyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.867754
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3479704
• LogD (pH = 7.4): 0.25414824
• Log P: 0.5714102
• Molar Refractivity: 96.6089 cm^3
• Polarizability: 37.49209 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: 0.71
• LOG S: -2.27
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5