3-(3-hydroxy-3-methylbutyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzamide

• ChemBase编号: 615403
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n12c(c(cn1)CNC(=O)c1cc(CCC(O)(C)C)ccc1)cccc2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1cnn2c1cccc2
• InChI: InChI=1S/C20H23N3O2/c1-20(2,25)10-9-15-6-5-7-16(12-15)19(24)21-13-17-14-22-23-11-4-3-8-18(17)23/h3-8,11-12,14,25H,9-10,13H2,1-2H3,(H,21,24)
• InChIKey: RBMDIMSREPWELP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.766666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.964947
• LogD (pH = 7.4): 2.9650035
• Log P: 2.9650042
• 摩尔折射率: 109.7945 cm^3
• 极化性: 37.963943 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.02
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6