N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 353142
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C20H22N4OS/c1-15-4-2-5-16(12-15)14-26-11-3-8-22-20(25)19-13-18(23-24-19)17-6-9-21-10-7-17/h2,4-7,9-10,12-13H,3,8,11,14H2,1H3,(H,22,25)(H,23,24)
• InChIKey: HZZAAAJJAZMUCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{3-[(3-methylbenzyl)thio]propyl}-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.339612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.220533
• LogD (pH = 7.4): 3.2245495
• Log P: 3.2295034
• 摩尔折射率: 107.7456 cm^3
• 极化性: 41.831173 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.76
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8