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

• ChemBase ID: 461537
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCC(N1CCCC1)C
• Canonical SMILES: CC(N1CCCC1)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H24N6O/c1-14(24-8-4-5-9-24)11-20-19(26)17-10-15(22-23-17)12-25-13-21-16-6-2-3-7-18(16)25/h2-3,6-7,10,13-14H,4-5,8-9,11-12H2,1H3,(H,20,26)(H,22,23)
• InChIKey: RIGMOSIKVYSVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.648893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3807276
• LogD (pH = 7.4): 0.6537734
• Log P: 1.1867194
• Molar Refractivity: 101.6247 cm^3
• Polarizability: 39.33626 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.11
• LOG S: -3.17
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6