5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 344562
• Molecular Formular: C21H25N7O
• Molecular Mass: 391.4695
• Monoisotopic Mass: 391.21205846
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)C(C)C)n[nH]c(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: CC(N(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C21H25N7O/c1-14(2)27(12-16-10-22-26(4)11-16)21(29)19-9-17(24-25-19)13-28-15(3)23-18-7-5-6-8-20(18)28/h5-11,14H,12-13H2,1-4H3,(H,24,25)
• InChIKey: VCLOBAKJJQFTIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-isopropyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-isopropyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.457369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5112149
• LogD (pH = 7.4): 2.1392372
• Log P: 2.1644619
• Molar Refractivity: 123.6666 cm^3
• Polarizability: 42.93411 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: 6
• H Donor: 1
• Log P: 1.96
• LOG S: -4.73
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 5