1-methyl-3-(2-methylpropyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 747382
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1c2n(nc1)cccc2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1cnn2c1cccc2)C)C
• InChI: InChI=1S/C17H21N5O/c1-12(2)8-14-9-16(21(3)20-14)17(23)18-10-13-11-19-22-7-5-4-6-15(13)22/h4-7,9,11-12H,8,10H2,1-3H3,(H,18,23)
• InChIKey: GWVQSUZKGMDIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.282985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.213183
• LogD (pH = 7.4): 2.2133255
• Log P: 2.2133274
• 摩尔折射率: 111.7145 cm^3
• 极化性: 34.07443 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: 2.02
• LOG S: -3.2
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5