N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 633751
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1(c(c(cn1)C)NC(=O)CSc1ccncc1)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)CSc1ccncc1
• InChI: InChI=1S/C16H20N4OS/c1-11-9-18-20(12(2)13-3-4-13)16(11)19-15(21)10-22-14-5-7-17-8-6-14/h5-9,12-13H,3-4,10H2,1-2H3,(H,19,21)
• InChIKey: RORVDYHMGLEPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.75156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.110478
• LogD (pH = 7.4): 2.210977
• Log P: 2.2124665
• 摩尔折射率: 100.7282 cm^3
• 极化性: 33.92557 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.66
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6