5-amino-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 628682
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(cc([nH]n1)N)C(=O)NCc1cc2c3c([nH]c2cc1)CCCCCC3
• Canonical SMILES: Nc1[nH]nc(c1)C(=O)NCc1ccc2c(c1)c1CCCCCCc1[nH]2
• InChI: InChI=1S/C19H23N5O/c20-18-10-17(23-24-18)19(25)21-11-12-7-8-16-14(9-12)13-5-3-1-2-4-6-15(13)22-16/h7-10,22H,1-6,11H2,(H,21,25)(H3,20,23,24)
• InChIKey: QVQRKYQPOLICGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.768009
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.926591
• LogD (pH = 7.4): 2.9248693
• Log P: 2.9266818
• Molar Refractivity: 99.717 cm^3
• Polarizability: 37.909985 Å^3
• Polar Surface Area: 99.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 4
• Log P: 2.95
• LOG S: -4.18
• Polar Surface Area: 99.59 Å^2
• Rotatable Bonds: 3