3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)propanamide

• ChemBase ID: 313801
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)CCc1nc(sc1)N
• Canonical SMILES: O=C(CCc1csc(n1)N)NCC1(CC1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H23N5OS/c1-11-7-12(2)21(20-11)10-16(5-6-16)9-18-14(22)4-3-13-8-23-15(17)19-13/h7-8H,3-6,9-10H2,1-2H3,(H2,17,19)(H,18,22)
• InChIKey: HWMFNGGUMONTEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.338713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9246075
• LogD (pH = 7.4): 0.9878831
• Log P: 0.9887504
• Molar Refractivity: 102.1999 cm^3
• Polarizability: 34.408146 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.77
• LOG S: -2.29
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 7