4-chloro-3-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}-1H-pyrazol-5-amine

• ChemBase ID: 691816
• Molecular Formular: C15H25ClN6O
• Molecular Mass: 340.8516
• Monoisotopic Mass: 340.17783713
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)N1CCC2(N(CCCN(C2)C)C)CC1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)C(=O)c1n[nH]c(c1Cl)N)C
• InChI: InChI=1S/C15H25ClN6O/c1-20-6-3-7-21(2)15(10-20)4-8-22(9-5-15)14(23)12-11(16)13(17)19-18-12/h3-10H2,1-2H3,(H3,17,18,19)
• InChIKey: UJSFZVXWFOYIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-chloro-5-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}-2H-pyrazol-3-amine
• Synonyms: 4-chloro-3-[(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodec-3-yl)carbonyl]-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.456245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2259173
• LogD (pH = 7.4): -2.8176048
• Log P: -0.7556678
• Molar Refractivity: 93.2599 cm^3
• Polarizability: 34.926067 Å^3
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.27
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 1