N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 532706
• Molecular Formular: C15H17N9O
• Molecular Mass: 339.35518
• Monoisotopic Mass: 339.15560621
• SMILES: c1(n2nnnc2)c(C(=O)NCCc2nc3c(c(n2)C)CCC3)c[nH]n1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C15H17N9O/c1-9-10-3-2-4-12(10)20-13(19-9)5-6-16-15(25)11-7-17-21-14(11)24-8-18-22-23-24/h7-8H,2-6H2,1H3,(H,16,25)(H,17,21)
• InChIKey: TZNJLXXLALCGJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• Synonyms: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.086776
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.42121094
• LogD (pH = 7.4): 0.42155337
• Log P: 0.42156664
• Molar Refractivity: 93.5048 cm^3
• Polarizability: 32.652653 Å^3
• Polar Surface Area: 127.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.13
• LOG S: -2.87
• Polar Surface Area: 127.16 Å^2
• Rotatable Bonds: 5