1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}azepane

• ChemBase ID: 846048
• Molecular Formular: C23H27N5OS
• Molecular Mass: 421.55838
• Monoisotopic Mass: 421.19363151
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C1CC1)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C23H27N5OS/c1-15-13-18(16(2)30-15)20-9-10-24-23(26-20)28-21(17-7-8-17)19(14-25-28)22(29)27-11-5-3-4-6-12-27/h9-10,13-14,17H,3-8,11-12H2,1-2H3
• InChIKey: AUWLRGWXXLZLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}azepane
• IUPAC Traditional name: 1-{5-cyclopropyl-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}azepane
• Synonyms: 1-({5-cyclopropyl-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1358304
• LogD (pH = 7.4): 5.135837
• Log P: 5.135837
• Molar Refractivity: 120.9705 cm^3
• Polarizability: 45.960693 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.29
• LOG S: -6.32
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4