N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 431491
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(Sc2c(NC(=O)C3(COC)CCC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: COCC1(CCC1)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N3O2S/c1-12-16(13(2)21-20-12)24-15-8-5-4-7-14(15)19-17(22)18(11-23-3)9-6-10-18/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: BXCYPMRYHQGKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.99
• LOG S: -4.28
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 100.0608 cm^3
• 极化性: 37.351837 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.671442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.17629
• LogD (pH = 7.4): 3.1775374
• Log P: 3.1775556