{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase ID: 443593
• Molecular Formular: C18H26N4S
• Molecular Mass: 330.49084
• Monoisotopic Mass: 330.18781785
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1scc(c1)CN1CCCC1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H26N4S/c1-21(12-18-16-5-4-6-17(16)19-20-18)11-15-9-14(13-23-15)10-22-7-2-3-8-22/h9,13H,2-8,10-12H2,1H3,(H,19,20)
• InChIKey: KAQSRMLPHSVFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC Traditional name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• Synonyms: N-methyl-1-[4-(pyrrolidin-1-ylmethyl)-2-thienyl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.107207
• LogD (pH = 7.4): 1.5838904
• Log P: 3.0566263
• Molar Refractivity: 98.2648 cm^3
• Polarizability: 37.067577 Å^3
• Polar Surface Area: 35.16 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: 2.72
• LOG S: -2.92
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6