3-(piperidin-4-ylmethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide

• ChemBase编号: 619591
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12n(ncc1CNC(=O)c1cc(CC3CCNCC3)ccc1)cccn2
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H23N5O/c26-20(23-13-18-14-24-25-10-2-7-22-19(18)25)17-4-1-3-16(12-17)11-15-5-8-21-9-6-15/h1-4,7,10,12,14-15,21H,5-6,8-9,11,13H2,(H,23,26)
• InChIKey: VJIXFHKPSUDGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-4-ylmethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide
• IUPAC传统名: 3-(piperidin-4-ylmethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide
• 别名: 3-(4-piperidinylmethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.814856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2301894
• LogD (pH = 7.4): -0.7732601
• Log P: 2.0013957
• 摩尔折射率: 112.3833 cm^3
• 极化性: 38.418697 Å^3
• 极化表面积: 71.32 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.24
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 5