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

• ChemBase编号: 735677
• 分子式: C16H14ClN5O2S
• 平均质量: 375.83266
• 单一同位素质量: 375.05567339
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nnsc2)C1)COc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)OCc1n[nH]c2c1CN(CC2)C(=O)c1csnn1
• InChI: InChI=1S/C16H14ClN5O2S/c17-10-2-1-3-11(6-10)24-8-14-12-7-22(5-4-13(12)18-19-14)16(23)15-9-25-21-20-15/h1-3,6,9H,4-5,7-8H2,(H,18,19)
• InChIKey: CQXIDBCVHMROOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• IUPAC传统名: 4-[3-(3-chlorophenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• 别名: 3-[(3-chlorophenoxy)methyl]-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): 2.2579732
• LogD (pH = 7.4): 2.2579834
• Log P: 2.25799
• 摩尔折射率: 95.8117 cm^3
• 极化性: 35.41319 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: 1.67
• LOG S: -3.36
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4