N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 612673
• Molecular Formular: C23H23N5O2S
• Molecular Mass: 433.52602
• Monoisotopic Mass: 433.157246
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)CC(c1ccccc1)O
• InChI: InChI=1S/C23H23N5O2S/c1-15-12-24-23(26-21(15)20-10-7-11-31-20)28-16(2)18(13-25-28)22(30)27(3)14-19(29)17-8-5-4-6-9-17/h4-13,19,29H,14H2,1-3H3
• InChIKey: KTLADKIZXGLGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• Synonyms: N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.729668
• LogD (pH = 7.4): 3.7296767
• Log P: 3.729677
• Molar Refractivity: 122.3219 cm^3
• Polarizability: 46.66989 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.08
• LOG S: -6.13
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6