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

• ChemBase ID: 393901
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H21N7O/c1-3-14(17-8-9-21-25(17)2)22-19(27)16-10-13(23-24-16)11-26-12-20-15-6-4-5-7-18(15)26/h4-10,12,14H,3,11H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: HBXFIUICYWRGNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.581815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6180841
• LogD (pH = 7.4): 1.8711059
• Log P: 1.9034367
• Molar Refractivity: 113.9821 cm^3
• Polarizability: 39.331585 Å^3
• Polar Surface Area: 93.42 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: 0.36
• LOG S: -2.16
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 6