N-(1-methyl-1H-1,2,3-triazol-4-yl)-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase ID: 572839
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(nnn(c1)C)NC(=O)c1ccc(CN2[C@H](CN3CCCC3)CCC2)cc1
• Canonical SMILES: Cn1nnc(c1)NC(=O)c1ccc(cc1)CN1CCC[C@H]1CN1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-24-15-19(22-23-24)21-20(27)17-8-6-16(7-9-17)13-26-12-4-5-18(26)14-25-10-2-3-11-25/h6-9,15,18H,2-5,10-14H2,1H3,(H,21,27)/t18-/m0/s1
• InChIKey: MMIDPUGCQQVLDG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-1,2,3-triazol-4-yl)-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC Traditional name: N-(1-methyl-1,2,3-triazol-4-yl)-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide
• Synonyms: N-(1-methyl-1H-1,2,3-triazol-4-yl)-4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988269
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4071885
• LogD (pH = 7.4): -0.004674041
• Log P: 2.5379755
• Molar Refractivity: 120.4794 cm^3
• Polarizability: 40.640606 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.25
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6