4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)amino]-N,3-dimethylbenzamide

• ChemBase ID: 422238
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)Nc1c(cc(C(=O)NC)cc1)C)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)C)NC(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H27N5O2/c1-13-11-14(19(26)21-2)9-10-16(13)22-20(27)25(3)12-18-15-7-5-4-6-8-17(15)23-24-18/h9-11H,4-8,12H2,1-3H3,(H,21,26)(H,22,27)(H,23,24)
• InChIKey: UKGUIUZPRCXWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)amino]-N,3-dimethylbenzamide
• IUPAC Traditional name: 4-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)carbamoyl)amino]-N,3-dimethylbenzamide
• Synonyms: 4-({[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]carbonyl}amino)-N,3-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.933778
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.683434
• LogD (pH = 7.4): 2.6835434
• Log P: 2.683546
• Molar Refractivity: 108.2999 cm^3
• Polarizability: 39.356922 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.61
• LOG S: -4.12
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4