(3S,4R)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 353185
• Molecular Formular: C19H27ClN4
• Molecular Mass: 346.89748
• Monoisotopic Mass: 346.19242456
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C19H27ClN4/c1-13(2)17-11-24(12-18(17)23(3)4)10-15-9-21-22-19(15)14-5-7-16(20)8-6-14/h5-9,13,17-18H,10-12H2,1-4H3,(H,21,22)/t17-,18+/m0/s1
• InChIKey: DZSZJAIZKJDCLW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06681859
• LogD (pH = 7.4): 1.438525
• Log P: 4.0337048
• Molar Refractivity: 102.0088 cm^3
• Polarizability: 40.7145 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -3.62
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 5