4-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 633935
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1c(nns1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1snnc1C
• InChI: InChI=1S/C15H16N6OS/c1-9(18-15(22)14-10(2)19-20-23-14)12-8-17-21(11(12)3)13-6-4-5-7-16-13/h4-9H,1-3H3,(H,18,22)
• InChIKey: NMDWKZDUSPPGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-methyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.536717
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7031919
• LogD (pH = 7.4): 1.7030401
• Log P: 1.7033224
• 摩尔折射率: 89.4061 cm^3
• 极化性: 32.47926 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.58
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4