4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzamide

• ChemBase编号: 412547
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2c3n(nc2)cccc3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C21H21N5O/c1-15-11-16(2)26(24-15)14-17-6-8-18(9-7-17)21(27)22-12-19-13-23-25-10-4-3-5-20(19)25/h3-11,13H,12,14H2,1-2H3,(H,22,27)
• InChIKey: GXYRFMBMEJNUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.892261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.782412
• LogD (pH = 7.4): 2.7852015
• Log P: 2.785237
• 摩尔折射率: 127.8228 cm^3
• 极化性: 39.898342 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.29
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5