methyl 4-{2-amino-3-cyano-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-4-yl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 566735
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(c(n[nH]c1)C(=O)OC)c1c(c(nc2c1CCCCC2)N)C#N
• Canonical SMILES: COC(=O)c1n[nH]cc1c1c2CCCCCc2nc(c1C#N)N
• InChI: InChI=1S/C16H17N5O2/c1-23-16(22)14-11(8-19-21-14)13-9-5-3-2-4-6-12(9)20-15(18)10(13)7-17/h8H,2-6H2,1H3,(H2,18,20)(H,19,21)
• InChIKey: SEJTUAAWLQEHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-amino-3-cyano-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-4-yl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-{2-amino-3-cyano-5H,6H,7H,8H,9H-cyclohepta[b]pyridin-4-yl}-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-(2-amino-3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl)-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.20022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2851958
• LogD (pH = 7.4): 2.2879505
• Log P: 2.2886767
• Molar Refractivity: 86.7729 cm^3
• Polarizability: 32.93285 Å^3
• Polar Surface Area: 117.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.86
• LOG S: -4.18
• Polar Surface Area: 117.68 Å^2
• Rotatable Bonds: 3