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

• ChemBase编号: 608648
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(nns2)CC)C1)c1cc(OC)ccc1
• Canonical SMILES: CCc1nnsc1C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C18H19N5O2S/c1-3-14-17(26-22-20-14)18(24)23-8-7-15-13(10-23)16(21-19-15)11-5-4-6-12(9-11)25-2/h4-6,9H,3,7-8,10H2,1-2H3,(H,19,21)
• InChIKey: VYWWRXLKRBMWNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4594889
• LogD (pH = 7.4): 2.45957
• Log P: 2.459571
• 摩尔折射率: 101.0552 cm^3
• 极化性: 38.38171 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: 1.66
• LOG S: -3.3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4