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

• ChemBase编号: 617533
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1nnsc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1csnn1
• InChI: InChI=1S/C14H14N6OS/c1-9(17-14(21)12-8-22-19-18-12)11-7-16-20(10(11)2)13-5-3-4-6-15-13/h3-9H,1-2H3,(H,17,21)
• InChIKey: BXEGBUXFDROTCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.636978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.825236
• LogD (pH = 7.4): 1.8253393
• Log P: 1.8253632
• 摩尔折射率: 84.6585 cm^3
• 极化性: 30.725792 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: 1.36
• LOG S: -4.16
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4