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

• ChemBase编号: 445167
• 分子式: C28H26N6OS
• 平均质量: 494.61064
• 单一同位素质量: 494.18888048
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C28H26N6OS/c35-28(31-16-26-30-13-15-36-26)27-23-19-33(18-21-10-12-29-24-9-5-4-8-22(21)24)14-11-25(23)34(32-27)17-20-6-2-1-3-7-20/h1-10,12-13,15H,11,14,16-19H2,(H,31,35)
• InChIKey: YYGRNMMJCNYQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(quinolin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-5-(quinolin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(4-quinolinylmethyl)-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: 13.807488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5994356
• LogD (pH = 7.4): 3.2401707
• Log P: 3.5968907
• 摩尔折射率: 152.6992 cm^3
• 极化性: 54.831287 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: 3.4
• LOG S: -6.34
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7