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

• ChemBase编号: 691196
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: COc1cccc(c1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1
• InChI: InChI=1S/C26H27N5O2S/c1-33-21-9-5-8-20(14-21)16-30-12-10-23-22(18-30)25(26(32)28-15-24-27-11-13-34-24)29-31(23)17-19-6-3-2-4-7-19/h2-9,11,13-14H,10,12,15-18H2,1H3,(H,28,32)
• InChIKey: JMBCNMSZWZBQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-5-(3-methoxybenzyl)-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): 1.847556
• LogD (pH = 7.4): 3.1570756
• Log P: 3.2815647
• 摩尔折射率: 145.2411 cm^3
• 极化性: 50.73525 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.67
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7