N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 656934
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCC2(Cn3c(ncc3)C)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H21N7O/c1-13-19-9-10-25(13)12-18(7-8-18)11-20-17(26)15-5-3-14(4-6-15)16-21-23-24(2)22-16/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,20,26)
• InChIKey: HYDIBCMSHCSMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)benzamide
• Synonyms: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(2-methyl-2H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.246376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.80147177
• LogD (pH = 7.4): 1.6528602
• Log P: 1.902773
• Molar Refractivity: 120.815 cm^3
• Polarizability: 36.918564 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -2.44
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6