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

• ChemBase编号: 843123
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)C)NC1CCCC1
• InChI: InChI=1S/C21H25N5OS/c1-25-17-10-11-26(13-19-23-16-8-4-5-9-18(16)28-19)12-15(17)20(24-25)21(27)22-14-6-2-3-7-14/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,22,27)
• InChIKey: YIBXZGXNNVOZBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.065947
• LogD (pH = 7.4): 2.8011096
• Log P: 2.8264248
• 摩尔折射率: 121.8282 cm^3
• 极化性: 43.186813 Å^3
• 极化表面积: 63.05 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: 2.84
• LOG S: -5.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4