2-chloro-5-(piperidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide

• ChemBase编号: 419970
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)N1CCCCC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H24ClN5O/c20-18-5-4-15(24-7-2-1-3-8-24)11-17(18)19(26)22-12-14-10-16-13-21-6-9-25(16)23-14/h4-5,10-11,21H,1-3,6-9,12-13H2,(H,22,26)
• InChIKey: VELNACCLWCXNBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-(piperidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• IUPAC传统名: 2-chloro-5-(piperidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}benzamide
• 别名: 2-chloro-5-piperidin-1-yl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.487526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.046490982
• LogD (pH = 7.4): 1.7239282
• Log P: 2.150647
• 摩尔折射率: 115.5588 cm^3
• 极化性: 39.14638 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.63
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4