N-(cyclopropylmethyl)-4-{methyl[2-(1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 481072
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N(CCc1c[nH]nc1)C)c1ccc(C(=O)NCC2CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N(CCc1c[nH]nc1)C)NCC1CC1
• InChI: InChI=1S/C17H22N4O3S/c1-21(9-8-14-11-19-20-12-14)25(23,24)16-6-4-15(5-7-16)17(22)18-10-13-2-3-13/h4-7,11-13H,2-3,8-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: YTYBMXWZTYZBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-4-{methyl[2-(1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-4-{methyl[2-(1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-(cyclopropylmethyl)-4-({methyl[2-(1H-pyrazol-4-yl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.812458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1986996
• LogD (pH = 7.4): 1.1988387
• Log P: 1.1988406
• Molar Refractivity: 96.9814 cm^3
• Polarizability: 37.03708 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.71
• LOG S: -3.3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 7