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

• ChemBase编号: 497997
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c2n(nc1)cccc2)C)C
• Canonical SMILES: O=C(NCc1cnn2c1cccc2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H21N5O/c1-12-15(13(2)21(3)20-12)7-8-17(23)18-10-14-11-19-22-9-5-4-6-16(14)22/h4-6,9,11H,7-8,10H2,1-3H3,(H,18,23)
• InChIKey: DZZPCUWJMZFLJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.224167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4829209
• LogD (pH = 7.4): 1.4854655
• Log P: 1.4854981
• 摩尔折射率: 111.8626 cm^3
• 极化性: 34.203735 Å^3
• 极化表面积: 64.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.49
• 极化表面积: 64.22 Å^2