1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase ID: 356000
• Molecular Formular: C22H29N7O
• Molecular Mass: 407.51196
• Monoisotopic Mass: 407.24335858
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Cn1c(nnn1)CN1CCCC1)C2C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C22H29N7O/c1-15(2)22-21-17(16-7-3-4-8-18(16)23-21)9-12-28(22)20(30)14-29-19(24-25-26-29)13-27-10-5-6-11-27/h3-4,7-8,15,22-23H,5-6,9-14H2,1-2H3
• InChIKey: TXYFIXOXJHNBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• Synonyms: 1-isopropyl-2-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.285005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0825857
• LogD (pH = 7.4): 1.942552
• Log P: 1.9786602
• Molar Refractivity: 128.9461 cm^3
• Polarizability: 45.3975 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.43
• LOG S: -3.31
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4