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

• ChemBase编号: 689108
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c12c(nn(c1CCN(C2)Cc1nccs1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1nccs1)C)NCc1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-23-16-7-9-24(13-17-20-8-10-26-17)12-15(16)18(22-23)19(25)21-11-14-5-3-2-4-6-14/h2-6,8,10H,7,9,11-13H2,1H3,(H,21,25)
• InChIKey: QJEBGKOCVCIWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-methyl-5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-methyl-5-(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: 14.091632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3319818
• LogD (pH = 7.4): 1.7070949
• Log P: 1.7147629
• 摩尔折射率: 114.1653 cm^3
• 极化性: 38.63392 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -4.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5