3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-N-(2-propyl-2H-1,2,3-triazol-4-yl)benzamide

• ChemBase ID: 428059
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(NC(=O)c2cc(CN3[C@@H](COC)CCC3)ccc2)cnn1CCC
• Canonical SMILES: CCCn1ncc(n1)NC(=O)c1cccc(c1)CN1CCC[C@@H]1COC
• InChI: InChI=1S/C19H27N5O2/c1-3-9-24-20-12-18(22-24)21-19(25)16-7-4-6-15(11-16)13-23-10-5-8-17(23)14-26-2/h4,6-7,11-12,17H,3,5,8-10,13-14H2,1-2H3,(H,21,22,25)/t17-/m1/s1
• InChIKey: QBMDINNCLIKVQC-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0780224
• LogD (pH = 7.4): 1.692993
• Log P: 2.6510642
• Molar Refractivity: 115.807 cm^3
• Polarizability: 38.684505 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -3.84
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8