N-(1,3-benzothiazol-2-yl)-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide

• ChemBase ID: 347819
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nc2c(s1)cccc2)NC(=O)CCN1C(Cn2nccc2)CCC1
• Canonical SMILES: O=C(Nc1nc2c(s1)cccc2)CCN1CCCC1Cn1cccn1
• InChI: InChI=1S/C18H21N5OS/c24-17(21-18-20-15-6-1-2-7-16(15)25-18)8-12-22-10-3-5-14(22)13-23-11-4-9-19-23/h1-2,4,6-7,9,11,14H,3,5,8,10,12-13H2,(H,20,21,24)
• InChIKey: KKDOPTDMNJSPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-3-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
• Synonyms: N-1,3-benzothiazol-2-yl-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.723591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0401661
• LogD (pH = 7.4): 1.7056273
• Log P: 2.859089
• Molar Refractivity: 109.797 cm^3
• Polarizability: 38.68148 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.45
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6