5-amino-N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 851774
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(cc([nH]n1)N)C(=O)NCC1CN(Cc2c(ccc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCC(C1)CNC(=O)c1n[nH]c(c1)N)C
• InChI: InChI=1S/C18H25N5O/c1-12-3-4-13(2)15(7-12)11-23-6-5-14(10-23)9-20-18(24)16-8-17(19)22-21-16/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,24)(H3,19,21,22)
• InChIKey: PQWZUQUTBQZUMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-({1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-{[1-(2,5-dimethylbenzyl)pyrrolidin-3-yl]methyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.805388
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4970162
• LogD (pH = 7.4): -0.0789073
• Log P: 1.3943135
• Molar Refractivity: 97.5665 cm^3
• Polarizability: 36.08077 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.91
• LOG S: -2.37
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5