(2S)-2-(1H-1,2,3,4-tetrazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

• ChemBase ID: 645869
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)[C@@H](n1nnnc1)C)C
• Canonical SMILES: Cc1cc(CNC(=O)[C@@H](n2cnnn2)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C16H20N6O/c1-9-5-13(15-14(6-9)10(2)11(3)19-15)7-17-16(23)12(4)22-8-18-20-21-22/h5-6,8,12,19H,7H2,1-4H3,(H,17,23)/t12-/m0/s1
• InChIKey: HDKNRTXQURFKMS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1H-1,2,3,4-tetrazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• IUPAC Traditional name: (2S)-2-(1,2,3,4-tetrazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
• Synonyms: (2S)-2-(1H-tetrazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8658319
• LogD (pH = 7.4): 1.8658319
• Log P: 1.865832
• Molar Refractivity: 101.7632 cm^3
• Polarizability: 34.04546 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.03
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4