N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 673844
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H25N7O/c1-12-9-13(2)24(20-12)11-17(6-7-17)10-18-16(25)14-5-3-4-8-23-15(14)19-21-22-23/h9,14H,3-8,10-11H2,1-2H3,(H,18,25)
• InChIKey: USMYORRACFXCFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.174945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8687272
• LogD (pH = 7.4): 0.87171227
• Log P: 0.8717505
• Molar Refractivity: 117.6393 cm^3
• Polarizability: 35.294617 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.02
• LOG S: -3.0
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5