2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(1H-pyrrol-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 713923
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCn1cccc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCn1cccc1
• InChI: InChI=1S/C19H23N5O2/c1-22-17-5-4-14(18(26)20-7-11-23-8-2-3-9-23)12-16(17)21-19(22)24-10-6-15(25)13-24/h2-5,8-9,12,15,25H,6-7,10-11,13H2,1H3,(H,20,26)/t15-/m0/s1
• InChIKey: YEEBODMENUWGIB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(1H-pyrrol-1-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(pyrrol-1-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[2-(1H-pyrrol-1-yl)ethyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.430329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.552326
• LogD (pH = 7.4): 1.7106849
• Log P: 1.7131712
• Molar Refractivity: 100.3456 cm^3
• Polarizability: 38.612663 Å^3
• Polar Surface Area: 75.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.85
• LOG S: -2.5
• Polar Surface Area: 75.32 Å^2
• Rotatable Bonds: 5