1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase ID: 587350
• Molecular Formular: C20H25N7O2
• Molecular Mass: 395.4582
• Monoisotopic Mass: 395.20697308
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1Cc2c([nH]c3c2cc(cc3)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C20H25N7O2/c1-29-14-4-5-17-15(10-14)16-11-26(9-6-18(16)21-17)20(28)13-27-19(22-23-24-27)12-25-7-2-3-8-25/h4-5,10,21H,2-3,6-9,11-13H2,1H3
• InChIKey: GFQHFENUQKUNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• Synonyms: 8-methoxy-2-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.842872
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.60785747
• LogD (pH = 7.4): 0.25210896
• Log P: 0.28821722
• Molar Refractivity: 122.1053 cm^3
• Polarizability: 42.39506 Å^3
• Polar Surface Area: 92.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.0
• LOG S: -2.44
• Polar Surface Area: 92.17 Å^2
• Rotatable Bonds: 4