N-(4,6-dimethylpyridin-2-yl)-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzamide

• ChemBase编号: 504115
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1cc(C(=O)Nc2nc(cc(c2)C)C)ccc1
• Canonical SMILES: Cc1cc(nc(c1)C)NC(=O)c1cccc(c1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C21H23N5O/c1-14-8-15(2)23-20(9-14)24-21(27)17-5-3-4-16(10-17)12-26-7-6-19-18(13-26)11-22-25-19/h3-5,8-11H,6-7,12-13H2,1-2H3,(H,22,25)(H,23,24,27)
• InChIKey: ALYITFGFEAFRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethylpyridin-2-yl)-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzamide
• IUPAC传统名: N-(4,6-dimethylpyridin-2-yl)-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}benzamide
• 别名: N-(4,6-dimethylpyridin-2-yl)-3-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.120534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8581166
• LogD (pH = 7.4): 3.0431898
• Log P: 3.1264732
• 摩尔折射率: 108.9553 cm^3
• 极化性: 40.046906 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4