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

• ChemBase ID: 858013
• Molecular Formular: C19H24N4
• Molecular Mass: 308.42066
• Monoisotopic Mass: 308.20009679
• SMILES: n1[nH]c2c(c1CNC(CCc1c[nH]c3c1cccc3)C)CCC2
• Canonical SMILES: CC(NCc1n[nH]c2c1CCC2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H24N4/c1-13(20-12-19-16-6-4-8-18(16)22-23-19)9-10-14-11-21-17-7-3-2-5-15(14)17/h2-3,5,7,11,13,20-21H,4,6,8-10,12H2,1H3,(H,22,23)
• InChIKey: VUHFEBVEQJGIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41277
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.7361897
• LogD (pH = 7.4): 2.3346686
• Log P: 3.6620698
• Molar Refractivity: 94.8578 cm^3
• Polarizability: 37.28291 Å^3
• Polar Surface Area: 56.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.94
• LOG S: -2.95
• Polar Surface Area: 56.5 Å^2
• Rotatable Bonds: 6