4-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole

• ChemBase编号: 594825
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnsc2)C1)COc1ccccc1
• Canonical SMILES: O=C(c1csnn1)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C16H15N5O2S/c22-16(15-10-24-20-19-15)21-7-6-13-12(8-21)14(18-17-13)9-23-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,17,18)
• InChIKey: IBGNJMZOYKTTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• IUPAC传统名: 4-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• 别名: 3-(phenoxymethyl)-5-(1,2,3-thiadiazol-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.231479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6539286
• LogD (pH = 7.4): 1.6539388
• Log P: 1.6539452
• 摩尔折射率: 91.0069 cm^3
• 极化性: 33.481216 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.38
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4