4-chloro-N,N-diethyl-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]benzamide

• ChemBase ID: 852977
• Molecular Formular: C15H19ClN6O2
• Molecular Mass: 350.80336
• Monoisotopic Mass: 350.12580156
• SMILES: n1nn(cn1)CCC(=O)Nc1cc(C(=O)N(CC)CC)ccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)CCn1cnnn1)Cl)CC
• InChI: InChI=1S/C15H19ClN6O2/c1-3-21(4-2)15(24)11-5-6-12(16)13(9-11)18-14(23)7-8-22-10-17-19-20-22/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,23)
• InChIKey: DGELVAYWWFJNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-diethyl-3-[3-(1H-1,2,3,4-tetrazol-1-yl)propanamido]benzamide
• IUPAC Traditional name: 4-chloro-N,N-diethyl-3-[3-(1,2,3,4-tetrazol-1-yl)propanamido]benzamide
• Synonyms: 4-chloro-N,N-diethyl-3-{[3-(1H-tetrazol-1-yl)propanoyl]amino}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.53
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 0.91

JChem

• Molar Refractivity: 105.7697 cm^3
• Polarizability: 33.90211 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.497448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1176624
• LogD (pH = 7.4): 1.1176593
• Log P: 1.1176627