N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase编号: 794601
• 分子式: C16H27N5OS
• 平均质量: 337.48348
• 单一同位素质量: 337.19363151
• SMILES: c1(c(nn(c1)CC)C)NC(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: CCn1cc(c(n1)C)NC(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H27N5OS/c1-3-21-12-15(13(2)18-21)17-16(22)20-8-6-19(7-9-20)14-4-10-23-11-5-14/h12,14H,3-11H2,1-2H3,(H,17,22)
• InChIKey: PNGXKVWNTAYJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(1-ethyl-3-methylpyrazol-4-yl)-4-(thian-4-yl)piperazine-1-carboxamide
• 别名: N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.20249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3407489
• LogD (pH = 7.4): 0.3911403
• Log P: 0.9405808
• 摩尔折射率: 108.1378 cm^3
• 极化性: 36.388985 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.27
• LOG S: -2.75
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3