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

• ChemBase编号: 454186
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(Sc2c(NC(=O)C(N3CCN(CC3)C)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: CN1CCN(CC1)C(C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H27N5OS/c1-13-18(14(2)22-21-13)26-17-8-6-5-7-16(17)20-19(25)15(3)24-11-9-23(4)10-12-24/h5-8,15H,9-12H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: XMYSPJALLIZTEC-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}-2-(4-methylpiperazin-1-yl)propanamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(4-methylpiperazin-1-yl)propanamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-(4-methylpiperazin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.351073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26627105
• LogD (pH = 7.4): 1.9375411
• Log P: 2.3422034
• 摩尔折射率: 111.0067 cm^3
• 极化性: 41.55247 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5