N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 863002
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(CC(CNC(=O)c2cc(Cn3nccc3)ccc2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C19H26N4O/c1-15(2)22-10-7-17(13-22)12-20-19(24)18-6-3-5-16(11-18)14-23-9-4-8-21-23/h3-6,8-9,11,15,17H,7,10,12-14H2,1-2H3,(H,20,24)
• InChIKey: KORGOTLTWOZBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(1-isopropylpyrrolidin-3-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[(1-isopropylpyrrolidin-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.92164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3429999
• LogD (pH = 7.4): -0.10870113
• Log P: 2.0576732
• Molar Refractivity: 108.2858 cm^3
• Polarizability: 36.851143 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -3.06
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6