N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 569692
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: n1nc2c(n1CCCNC(=O)c1sc(nc1)CN1CCCC1)cccc2
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H22N6OS/c25-18(16-12-20-17(26-16)13-23-9-3-4-10-23)19-8-5-11-24-15-7-2-1-6-14(15)21-22-24/h1-2,6-7,12H,3-5,8-11,13H2,(H,19,25)
• InChIKey: BQIDYNBKYSUOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.471516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5134867
• LogD (pH = 7.4): 1.5186707
• Log P: 1.5725482
• Molar Refractivity: 112.6068 cm^3
• Polarizability: 39.523643 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -3.53
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7