4-chloro-3-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrazol-5-amine

• ChemBase ID: 635468
• Molecular Formular: C14H22ClN5O
• Molecular Mass: 311.81038
• Monoisotopic Mass: 311.15128803
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CCC(CN2CCCC2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)N1CCC(CC1)CN1CCCC1
• InChI: InChI=1S/C14H22ClN5O/c15-11-12(17-18-13(11)16)14(21)20-7-3-10(4-8-20)9-19-5-1-2-6-19/h10H,1-9H2,(H3,16,17,18)
• InChIKey: ZHMBBPLEIIPMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-chloro-5-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-2H-pyrazol-3-amine
• Synonyms: 4-chloro-3-{[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.559966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7564058
• LogD (pH = 7.4): -2.0110154
• Log P: 0.13156158
• Molar Refractivity: 84.8138 cm^3
• Polarizability: 31.564606 Å^3
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.17
• LOG S: -2.47
• Polar Surface Area: 78.25 Å^2
• Rotatable Bonds: 3