1-ethyl-3-(hydroxymethyl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 687928
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)Nc1c(nns1)c1ccccc1)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)Nc1snnc1c1ccccc1)CC
• InChI: InChI=1S/C18H20N6O2S/c1-2-24-15-8-9-23(10-13(15)14(11-25)21-24)18(26)19-17-16(20-22-27-17)12-6-4-3-5-7-12/h3-7,25H,2,8-11H2,1H3,(H,19,26)
• InChIKey: ZNWUTRRTTXKRBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.442675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6669645
• LogD (pH = 7.4): 1.6633006
• Log P: 1.6670234
• 摩尔折射率: 115.469 cm^3
• 极化性: 39.667393 Å^3
• 极化表面积: 96.17 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: 2
• Log P: 0.59
• LOG S: -2.51
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4