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

• ChemBase编号: 436283
• 分子式: C23H24N6OS2
• 平均质量: 464.60626
• 单一同位素质量: 464.14530142
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(s1)cccc2)CC1CC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1nc2c(s1)cccc2)CC1CC1)NCc1nccs1
• InChI: InChI=1S/C23H24N6OS2/c30-23(25-11-20-24-8-10-31-20)22-16-13-28(9-7-18(16)29(27-22)12-15-5-6-15)14-21-26-17-3-1-2-4-19(17)32-21/h1-4,8,10,15H,5-7,9,11-14H2,(H,25,30)
• InChIKey: PPQREWMLABAZHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.815321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9682872
• LogD (pH = 7.4): 2.684773
• Log P: 2.7087326
• 摩尔折射率: 136.505 cm^3
• 极化性: 48.72778 Å^3
• 极化表面积: 75.94 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: 2.65
• LOG S: -5.81
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7