N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1,2,3-thiadiazole-4-carboxamide

• ChemBase编号: 699194
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1nnsc1
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1nnsc1)C)CC
• InChI: InChI=1S/C12H17N5OS/c1-4-9(5-2)17-11(8(3)6-13-17)14-12(18)10-7-19-16-15-10/h6-7,9H,4-5H2,1-3H3,(H,14,18)
• InChIKey: YFZHVNGVWAVHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-1,2,3-thiadiazole-4-carboxamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.763315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8886604
• LogD (pH = 7.4): 2.8885393
• Log P: 2.8887188
• 摩尔折射率: 86.9308 cm^3
• 极化性: 27.656519 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.05
• LOG S: -2.14
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5