1-methyl-N-(3-{[(3-methylphenyl)methyl]sulfanyl}propyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 531344
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCSCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CSCCCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H27N3OS/c1-14(2)17-12-18(22(4)21-17)19(23)20-9-6-10-24-13-16-8-5-7-15(3)11-16/h5,7-8,11-12,14H,6,9-10,13H2,1-4H3,(H,20,23)
• InChIKey: NWQCOBOULVIRAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4336195
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9125917
• LogD (pH = 7.4): 3.9126675
• Log P: 3.9126685
• 摩尔折射率: 114.1472 cm^3
• 极化性: 38.96723 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.45
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8