5-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 741715
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCc1nc2c(s1)CCCC2
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H23N5OS/c1-22-9-7-12-11(10-22)16(21-20-12)17(23)18-8-6-15-19-13-4-2-3-5-14(13)24-15/h2-10H2,1H3,(H,18,23)(H,20,21)
• InChIKey: XGNISKQPIODZIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.030935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08633434
• LogD (pH = 7.4): 1.364077
• Log P: 1.4719806
• 摩尔折射率: 96.0326 cm^3
• 极化性: 35.621105 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.71
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4