1-(carbamoylmethyl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpiperidine-3-carboxamide

• ChemBase ID: 848398
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H29N5O2/c1-22(11-16-14-7-3-2-4-8-15(14)20-21-16)18(25)13-6-5-9-23(10-13)12-17(19)24/h13H,2-12H2,1H3,(H2,19,24)(H,20,21)
• InChIKey: CXCSCCCSNNOACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methylpiperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.273459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5346764
• LogD (pH = 7.4): 0.120914474
• Log P: 0.5016833
• Molar Refractivity: 97.6309 cm^3
• Polarizability: 37.1047 Å^3
• Polar Surface Area: 95.32 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: 0.92
• LOG S: -2.52
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 5