N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 396634
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H16N6OS/c1-21-5-4-11-10(8-21)14(18-17-11)15(22)16-7-9-2-3-12-13(6-9)20-23-19-12/h2-3,6H,4-5,7-8H2,1H3,(H,16,22)(H,17,18)
• InChIKey: LQVUIZYZLXKFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.008373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3693938
• LogD (pH = 7.4): 1.079819
• Log P: 1.186321
• 摩尔折射率: 90.2837 cm^3
• 极化性: 33.971294 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.02
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3