N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 354124
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1[nH]c2c(c1CNC(=O)C(N1CCCC1)c1cnccc1)CCCCC2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H27N5O/c26-20(19(25-11-4-5-12-25)15-7-6-10-21-13-15)22-14-18-16-8-2-1-3-9-17(16)23-24-18/h6-7,10,13,19H,1-5,8-9,11-12,14H2,(H,22,26)(H,23,24)
• InChIKey: ZHTBVUQQFRTMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.327581
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44700015
• LogD (pH = 7.4): 1.8276976
• Log P: 1.9804862
• Molar Refractivity: 102.4261 cm^3
• Polarizability: 39.042305 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -2.19
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5