N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 365996
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H16N6OS/c1-9(2)14-13(23-21-20-14)8-17-15(22)12-7-11(18-19-12)10-5-3-4-6-16-10/h3-7,9H,8H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: CBBUASMZHVNIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.853034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2933357
• LogD (pH = 7.4): 2.2788785
• Log P: 2.2935433
• 摩尔折射率: 88.3209 cm^3
• 极化性: 33.857983 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.44
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 5