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

• ChemBase编号: 840441
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C20H25N5O2S/c1-24-16-8-10-25(13-18-22-15-6-3-4-7-17(15)28-18)12-14(16)19(23-24)20(26)21-9-5-11-27-2/h3-4,6-7H,5,8-13H2,1-2H3,(H,21,26)
• InChIKey: NYEPNEZHFIJAGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.119742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7241741
• LogD (pH = 7.4): 1.459388
• Log P: 1.4847072
• 摩尔折射率: 121.3239 cm^3
• 极化性: 42.772205 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6