N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 414001
• Molecular Formular: C26H30N6OS
• Molecular Mass: 474.621
• Monoisotopic Mass: 474.22018061
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc4c(nsn4)cc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1)C
• InChI: InChI=1S/C26H30N6OS/c1-30-13-12-23(27-30)26(33)31(2)25(17-19-6-4-3-5-7-19)21-10-14-32(15-11-21)18-20-8-9-22-24(16-20)29-34-28-22/h3-9,12-13,16,21,25H,10-11,14-15,17-18H2,1-2H3
• InChIKey: CLPNWRZWBGXWEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethylpyrazole-3-carboxamide
• Synonyms: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.119219
• LogD (pH = 7.4): 3.8732796
• Log P: 4.513359
• Molar Refractivity: 147.8631 cm^3
• Polarizability: 52.761745 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.41
• LOG S: -4.3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7