5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 565747
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)C)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C1CC1
• InChI: InChI=1S/C20H21N7O/c1-25-10-14(9-22-25)11-27(16-6-7-16)20(28)18-8-15(23-24-18)12-26-13-21-17-4-2-3-5-19(17)26/h2-5,8-10,13,16H,6-7,11-12H2,1H3,(H,23,24)
• InChIKey: BCONEHMOSXWAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.459651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.448378
• LogD (pH = 7.4): 1.7241946
• Log P: 1.7335788
• Molar Refractivity: 117.2697 cm^3
• Polarizability: 40.444824 Å^3
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.55
• LOG S: -2.78
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 6