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

• ChemBase编号: 331812
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(Sc2c(NC(=O)N3CCN(CC3)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H23N5OS/c1-12-16(13(2)20-19-12)24-15-7-5-4-6-14(15)18-17(23)22-10-8-21(3)9-11-22/h4-7H,8-11H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: CIYIUWLCPVORJE-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}-4-methylpiperazine-1-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-4-methylpiperazine-1-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.297405
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5015291
• LogD (pH = 7.4): 1.8549978
• Log P: 1.9957473
• 摩尔折射率: 101.5539 cm^3
• 极化性: 37.479282 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.62
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3