N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 317526
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1cn(nc1)CC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C19H24N6O2/c1-3-25-11-13(10-21-25)9-20-18(27)14-4-5-17-16(8-14)22-19(23(17)2)24-7-6-15(26)12-24/h4-5,8,10-11,15,26H,3,6-7,9,12H2,1-2H3,(H,20,27)/t15-/m0/s1
• InChIKey: AVLHQRMIYVMHKY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356116
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95685256
• LogD (pH = 7.4): 1.114558
• Log P: 1.1170312
• Molar Refractivity: 114.8657 cm^3
• Polarizability: 39.47703 Å^3
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.27
• LOG S: -3.43
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 5