1-(6-chloropyridin-3-yl)-3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methylurea

• ChemBase ID: 456372
• Molecular Formular: C16H20ClN5O
• Molecular Mass: 333.8159
• Monoisotopic Mass: 333.13563797
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1cnc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cn1)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C16H20ClN5O/c1-22(16(23)19-11-7-8-15(17)18-9-11)10-14-12-5-3-2-4-6-13(12)20-21-14/h7-9H,2-6,10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: KHAMJHQFWVFCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-3-yl)-3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methylurea
• IUPAC Traditional name: 1-(6-chloropyridin-3-yl)-3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3-methylurea
• Synonyms: N'-(6-chloropyridin-3-yl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.106354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7022436
• LogD (pH = 7.4): 2.7023482
• Log P: 2.7023578
• Molar Refractivity: 92.9928 cm^3
• Polarizability: 33.973057 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -4.28
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3