N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 540325
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1nn(cn1)CCC(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C17H25N7O/c1-23(15-7-3-2-4-8-15)17-14(6-5-10-18-17)12-19-16(25)9-11-24-13-20-21-22-24/h5-6,10,13,15H,2-4,7-9,11-12H2,1H3,(H,19,25)
• InChIKey: KOLHHVQPWRUQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.197455
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.794994
• LogD (pH = 7.4): 1.4685987
• Log P: 1.4930139
• Molar Refractivity: 109.2495 cm^3
• Polarizability: 35.98746 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.15
• LOG S: -3.08
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7