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

• ChemBase ID: 425929
• Molecular Formular: C16H17N9O
• Molecular Mass: 351.36588
• Monoisotopic Mass: 351.15560621
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H17N9O/c1-9(15-21-23-24-22-15)17-16(26)13-7-11(19-20-13)8-25-10(2)18-12-5-3-4-6-14(12)25/h3-7,9H,8H2,1-2H3,(H,17,26)(H,19,20)(H,21,22,23,24)
• InChIKey: DWRAMRKGYKHIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0424323
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2556494
• LogD (pH = 7.4): -1.014126
• Log P: -1.2569727
• Molar Refractivity: 96.7806 cm^3
• Polarizability: 35.781967 Å^3
• Polar Surface Area: 130.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.66
• LOG S: -2.51
• Polar Surface Area: 130.06 Å^2
• Rotatable Bonds: 5