3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 507020
• Molecular Formular: C16H22N6O2S
• Molecular Mass: 362.44988
• Monoisotopic Mass: 362.15249497
• SMILES: c1(n(nnn1)CCC(=O)N1Cc2c(scc2)CC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C16H22N6O2S/c23-16(21-4-1-14-13(11-21)3-10-25-14)2-5-22-15(17-18-19-22)12-20-6-8-24-9-7-20/h3,10H,1-2,4-9,11-12H2
• InChIKey: UHUOBIMEQYJJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• Synonyms: 5-{3-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]propanoyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.12978025
• LogD (pH = 7.4): 0.18073317
• Log P: 0.18142304
• Molar Refractivity: 107.8009 cm^3
• Polarizability: 35.948425 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.45
• LOG S: -2.23
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5